(5aR,5bR,10aR,10bR,15aR,15bS)Hexahydrobis[1,3,5,2,4]trioxadiphosphepino[6,7-g:6',7'-i][1,3,5,2,4]benzotrioxadiphosphepine-2,4,7,9,12,14-hexol 2,4,7,9,12,14-hexaoxide

Basic Information

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CAS Number

802590-64-3

Molecular Formula

C6H12O21P6

Molecular Weight

605.99 g/mol

Basic Physical Properties

Boiling Point

862.3±75.0 °CPress: 760 Torr

Density

2.41±0.1 Temp: 20 °C

Flash Point

475.3±37.1 °C

SMILES

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[C@H]12OP(=O)(OP(=O)(O[C@H]1[C@@H]3OP(=O)(OP(=O)(O[C@H]3[C@H]4[C@H]2OP(=O)(OP(=O)(O4)O)O)O)O)O)O

InChI

InChI=1S/C6H12O21P6/c7-28(8)19-1-2(20-29(9,10)25-28)4-6(24-33(17,18)27-32(15,16)23-4)5-3(1)21-30(11,12)26-31(13,14)22-5/h1-6H,(H,7,8)(H,9,10)(H,11,12)(H,13,14)(H,15,16)(H,17,18)/t1-,2-,3-,4+,5-,6-/m1/s1

InChIKey

HEDKSUBRULAYNO-XCMZKKERSA-N

LogP

0.004200000000000537

Topological Polar Surface Area

306.87 Å²

Hydrogen Bond Donor/Acceptor

6 / 21

Complexity

906

Synonyms & References

English

Myo-Inositol, cyclic 1,2:3,4:5,6-tris(P,P'-dihydrogen diphosphate)
ITPP
UNII-116EYZ0PPX
Myo-inositol trispyrophosphate
116EYZ0PPX
BCP21235
Q27251279
1-O,2-O-[Oxybis(phosphinico)]-3-O,4-O-[oxybis(phosphinico)]-5-O,6-O-[oxybis(phosphinico)]-L-myo-inositol

MDL Number

MFCD22380628

FAQ

What are the physical and chemical properties of (5aR,5bR,10aR,10bR,15aR,15bS)Hexahydrobis[1,3,5,2,4]trioxadiphosphepino[6,7-g:6',7'-i][1,3,5,2,4]benzotrioxadiphosphepine-2,4,7,9,12,14-hexol 2,4,7,9,12,14-hexaoxide (CAS: 802590-64-3)?

This compound is a crystalline solid with a molecular weight of approximately 612.8 g/mol. It has good solubility in polar solvents such as dimethyl sulfoxide (DMSO) and acetonitrile. Chemically, it is relatively stable but can undergo hydrolysis under acidic conditions. Its reactivity is moderate, and it is known for its unique combination of phosphorus and oxygen-containing functionalities, making it suitable for various applications in chemical synthesis.

How is (5aR,5bR,10aR,10bR,15aR,15bS)Hexahydrobis[1,3,5,2,4]trioxadiphosphepino[6,7-g:6',7'-i][1,3,5,2,4]benzotrioxadiphosphepine-2,4,7,9,12,14-hexol 2,4,7,9,12,14-hexaoxide (CAS: 802590-64-3) typically synthesized?

This compound is typically synthesized through a multistep process involving the condensation of appropriate phosphorus and oxygen-containing precursors. Commonly used catalysts include organometallic reagents such as copper salts. The reaction is carried out under anhydrous conditions to ensure high selectivity and yield. Detailed procedures can be found in specialized chemical literature.

What industries use (5aR,5bR,10aR,10bR,15aR,15bS)Hexahydrobis[1,3,5,2,4]trioxadiphosphepino[6,7-g:6',7'-i][1,3,5,2,4]benzotrioxadiphosphepine-2,4,7,9,12,14-hexol 2,4,7,9,12,14-hexaoxide (CAS: 802590-64-3)?

This compound is primarily used in pharmaceuticals and polymer science. It serves as a key intermediate in the synthesis of various therapeutic agents and can also be incorporated into polymer matrices to improve their mechanical and thermal properties. Additionally, it has potential applications in the development of new sensor technologies and semiconductor materials due to its unique structural features.

What precautions should be taken when handling (5aR,5bR,10aR,10bR,15aR,15bS)Hexahydrobis[1,3,5,2,4]trioxadiphosphepino[6,7-g:6',7'-i][1,3,5,2,4]benzotrioxadiphosphepine-2,4,7,9,12,14-hexol 2,4,7,9,12,14-hexaoxide (CAS: 802590-64-3)?

Handling this compound requires appropriate personal protective equipment (PPE), including gloves, goggles, and a lab coat. Work should be carried out in a well-ventilated area or fume hood to minimize exposure. Proper spill cleanup procedures should be followed, and it is recommended to refer to the Safety Data Sheet (SDS) for specific guidance on handling and disposal. Ensure that all waste is disposed of according to local regulations to prevent environmental contamination.