{(1R,2S,3R,5R,6R,8S)-3-[(6-O-Benzoyl-beta-D-glucopyranosyl)oxy]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0~2,5~.0~3,8~]dec-2-yl}methyl benzoate

Basic Information

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CAS Number

38642-49-8

Molecular Formula

C30H32O12

Molecular Weight

584.57 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Physical State

White to Pale Yellow

Melting Point

>90°C (dec.)

Boiling Point

742.9±60.0 °C(Predicted)

Density

1.56±0.1 g/cm3(Predicted)

Flash Point

243.1±26.4 °C

Solubility

DMSO (Slightly), Methanol (Slightly)

Refractive Index

1.682

SMILES

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C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)c5ccccc5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)c7ccccc7)O)O)O)O

InChI

InChI=1S/C30H32O12/c1-27-14-29(36)19-12-30(27,28(19,26(41-27)42-29)15-38-24(35)17-10-6-3-7-11-17)40-25-22(33)21(32)20(31)18(39-25)13-37-23(34)16-8-4-2-5-9-16/h2-11,18-22,25-26,31-33,36H,12-15H2,1H3/t18-,19-,20-,21+,22-,25+,26-,27+,28+,29-,30+/m1/s1

InChIKey

LATYEZNGPQKAIK-HRCYFWENSA-N

LogP

0.5071999999999992

pKa

11.52±0.70(Predicted)

Topological Polar Surface Area

170.44 Å²

Hydrogen Bond Donor/Acceptor

4 / 12

Complexity

1070

Safety Information

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Storage Conditions

2-8℃

Synonyms & References

English

Benzoylpaeoniflorin
Benzoylpaeoniflorin, >99%
Benzoylpaeoniflorin 38642-49-8
Paeoniflorin Benzoyl Impurity
β-D-Glucopyranoside, (1aR,2S,3aR,5R,5aR,5bS)-5b-[(benzoyloxy)methyl]tetrahydro-5-hydroxy-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yl, 6-benzoate
b-D-Glucopyranoside,(1aR,2S,3aR,5R,5aR,5bS)-5b-[(benzoyloxy)methyl]tetrahydro-5-hydroxy-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yl,6-benzoate
((2S,2aR,2a1S,3aR,4R,5aR)-2a-(((2S,3R,4S,5S,6R)-6-((benzoyloxy)methyl)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)-4-hydroxy-2-methylhexahydro-2H-1,5-dioxa-2,4-methanocyclobuta[cd]pentalen-2a1-yl)methyl benzoate
benzoylpaeoniflorin
beta-D-Glucopyranoside, 5b-((benzoyloxy)methyl)tetrahydro-5-hydroxy-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta(cd)pentalen-1a(2H)-yl, 6-benzoate, (1aR-(1aalpha,2beta,3aalpha,5alpha,5aalpha,5balpha))-
{(3S,5R,6S)-1-({[(4,5-dihydroxycyclohex-2-en-1-yl)carbonyl]oxy}methyl)-3-[(1aR)-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yloxy]-5,6-dihydroxy-4-methyl-2-oxabicyclo[2.2.1]hept-3-yl}methyl benzoate
[(1aR,2S,3aR,5R,5aR,5bS)-1a-[(6-O-benzoyl-beta-D-glucopyranosyl)oxy]-5-hydroxy-2-methyltetrahydro-1H-2,5-methano-3,4-dioxacyclobuta[cd]pentalen-5b(3aH)-yl]methyl benzoate
Enzoylaconitine
[ "" ]
[(2R,3S,4S,5R,6S)-6-[[(1R,5R,6R,8S)-2-(Benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3
N2436
CID 122173252
CB0171
[(2R,3S,5R,6S)-6-[[(1S,3S,5S,6R,8S)-2-(benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3
2,5-Methano-1 H -3,4-dioxacyclobuta[ cd ]pentalene, β-D-glucopyranoside deriv

MDL Number

MFCD00869479

FAQ

What is (1R,2S,3R,5R,6R,8S)-3-[(6-O-Benzoyl-beta-D-glucopyranosyl)oxy]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0~2,5~.0~3,8~]dec-2-yl}methyl benzoate (CAS: 38642-49-8)?

This compound is a complex organic molecule with a specific stereochemistry and functional groups. It contains a benzoyl glucoside, a benzene ring, and a dioxatetracyclic structure. It is typically used in pharmaceuticals and research due to its unique chemical properties.

What are the main uses of (1R,2S,3R,5R,6R,8S)-3-[(6-O-Benzoyl-beta-D-glucopyranosyl)oxy]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0~2,5~.0~3,8~]dec-2-yl}methyl benzoate (CAS: 38642-49-8)?

This compound is primarily used in the pharmaceutical industry as a precursor or intermediate for drug synthesis. It is also employed in academic and industrial research for studying complex chemical reactions and structural modifications.

Is (1R,2S,3R,5R,6R,8S)-3-[(6-O-Benzoyl-beta-D-glucopyranosyl)oxy]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0~2,5~.0~3,8~]dec-2-yl}methyl benzoate (CAS: 38642-49-8) safe?

The safety of this compound depends on its intended use and handling conditions. It is not considered inherently toxic, but it should be handled with care due to its chemical complexity. Protective measures include using personal protective equipment and ensuring proper ventilation. Storage and disposal should comply with local regulations and guidelines.

How should (1R,2S,3R,5R,6R,8S)-3-[(6-O-Benzoyl-beta-D-glucopyranosyl)oxy]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0~2,5~.0~3,8~]dec-2-yl}methyl benzoate (CAS: 38642-49-8) be stored?

Store this compound in a cool, dry place, away from direct sunlight and heat sources. It should be kept in a tightly sealed container to prevent degradation. Maintain a temperature range of 15-25°C and ensure humidity levels are controlled to avoid moisture absorption. Follow appropriate safety and handling guidelines when storing and using this compound.