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Methyl (1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate | CAS No. 6902-77-8

Methyl (1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

Basic Information

Chemical_Structure_Of

CAS Number

6902-77-8

Molecular Formula

C11H14O5

Molecular Weight

226.23 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 Surfactants Anionic Surfactants

Basic Physical Properties

Physical State

Powder

Melting Point

118.0 to 123.0 deg-C

Boiling Point

416°C at 760 mmHg

Density

1.1230 (rough estimate)

Flash Point

164.9±22.2 °C

Solubility

DMSO: ≥25mg/mL

Refractive Index

1.4720 (estimate)

SMILES

COC(=O)C1=COC(C2C1CC=C2CO)O

InChI

InChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h2,5,7,9,11-12,14H,3-4H2,1H3/t7-,9-,11-/m1/s1

InChIKey

AZKVWQKMDGGDSV-BCMRRPTOSA-N

LogP

-0.05330000000000007

Topological Polar Surface Area

75.99000000000001 Å²

Hydrogen Bond Donor/Acceptor

2 / 5

Complexity

357

Safety Information

View Safety Information

GHS Hazard Pictograms

H301

H301

H319

H319

Hazard Statement

H301 Toxic if swallowed
Acute toxicity, oral

H319 Causes serious eye irritation
Serious eye damage/eye irritation

Hazard Class

Class 6.1 Class 6.1

Storage Conditions

2-8℃

Synonyms & References

English

AB01566854_01
BRD-K28824103-001-04-4
Cyclopenta[c]pyran-4-carboxylic acid, 1,4a,5,7a-tetrahydro-1-hydroxy-7-(hydroxymethyl)-, methylester, (1R,4aS,7aS)-
CS-1096
MFCD00888600
EX-A4263
AS-18947
CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 1,4A,5,7A-TETRAHYDRO-1-HYDROXY-7-(HYDROXYMETHYL)-, METHYL ESTER, (1R,4AS,7AS)-
C09780
Genipin is known as an aglycone dervied from Geniposide.
(1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid methyl ester
Tox21_500516
Genipin
Methyl (1S,2R,6S)-2-Hydroxy-9-(hydroxymethyl)-3-oxabicyclo[4.3.0]nona-4,8-diene-5-carboxylate
A836320
(+)-Genipin
CCG-221820
AKOS015851487
CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 1,4A,5,7A-TETRAHYDRO-1-HYDROXY-7-(HYDROXYMETHYL)-, METHYL ESTER, (1R-(1.ALPHA.,4A.ALPHA.,7A.ALPHA.))-
Q1463401
Cyclopenta(c)pyran-4-carboxylic acid, 1,4a-alpha,5,7a-alpha-tetrahydro-1-hydroxy-7-(hydroxymethyl)-, methyl ester
NCGC00186010-01
DTXSID30894999
HY-17389
methyl (1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
AZKVWQKMDGGDSV-BCMRRPTOSA-N
SDCCGSBI-0633724.P001
NCGC00186010-03
methyl (1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate
SCHEMBL34249
s2412

MDL Number

MFCD00888600

Customs Code

2942000000

Related Compounds

1,3-Dibromo-2,4-dichloro-5-fluorobenzene structure

1,3-Dibromo-2,4-dichloro-5-fluorobenzene

CAS Number: 1000573-45-4

Molecular Formula: C6HFCl2Br2

N-(2-Methoxyphenyl)-N-[(4-methylphenyl)sulfonyl]-beta-alanine structure

N-(2-Methoxyphenyl)-N-[(4-methylphenyl)sulfonyl]-beta-alanine

CAS Number: 103687-96-3

Molecular Formula: C17H19NO5S

5'-O-[Bis(4-methoxyphenyl)(phenyl)methyl]cytidine structure

5'-O-[Bis(4-methoxyphenyl)(phenyl)methyl]cytidine

CAS Number: 112897-99-1

Molecular Formula: C30H31N3O7

Darunavir-d9 structure

Darunavir-d9

CAS Number: 1133378-37-6

Molecular Formula: C27H28D9N3O7S

2-Bromo-3-isopropoxypyridine structure

2-Bromo-3-isopropoxypyridine

CAS Number: 113503-65-4

Molecular Formula: C8H10BrNO

Methyl 6-fluoro-4-oxo-4H-chromene-2-carboxylate structure

Methyl 6-fluoro-4-oxo-4H-chromene-2-carboxylate

CAS Number: 116543-91-0

Molecular Formula: C11H7FO4

(3S,4R)-3-Hydroxy-2,2-dimethyl-4-[(3-oxo-1-cyclopenten-1-yl)oxy]-6-chromanecarbonitrile structure

(3S,4R)-3-Hydroxy-2,2-dimethyl-4-[(3-oxo-1-cyclopenten-1-yl)oxy]-6-chromanecarbonitrile

CAS Number: 121055-10-5

Molecular Formula: C17H17NO4

Methyl 5-chloropyrazolo[1,5-a]pyrimidine-2-carboxylate structure

Methyl 5-chloropyrazolo[1,5-a]pyrimidine-2-carboxylate

CAS Number: 1263059-26-2

Molecular Formula: C8H6ClN3O2

8-Bromoisoquinolin-1-amine structure

8-Bromoisoquinolin-1-amine

CAS Number: 1337879-85-2

Molecular Formula: C9H7BrN2

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