I(2)-D-Glucopyranose, 1-[(1S,4aS,6S,7R,7aS)-6-[(2,3-dihydroxybenzoyl)oxy]-1-(I(2)-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methylcyclopenta[c]pyran-4-carboxylate]
Basic information
- CAS
157722-22-0- Standard SMILES
CC1C(OC(=O)c2cccc(O)c2O)CC2C(C(=O)OC3OC(CO)C(O)C(O)C3O)=COC(OC3OC(CO)C(O)C(O)C3O)C21- InChIKey
ONSDGBVBJCEXEJ-UHFFFAOYSA-N- Molecular formula
- C29H38O18
- Average molar mass
- 674.6 g/mol
- Monoisotopic mass
- 674.20581436
Names & identifiers
- Preferred name
- I(2)-D-Glucopyranose, 1-[(1S,4aS,6S,7R,7aS)-6-[(2,3-dihydroxybenzoyl)oxy]-1-(I(2)-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methylcyclopenta[c]pyran-4-carboxylate]
- IUPAC
- [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 6-(2,3-dihydroxybenzoyl)oxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
Names & synonyms
DTXSID001099553157722-22-0I(2)-D-Glucopyranose, 1-[(1S,4aS,6S,7R,7aS)-6-[(2,3-dihydroxybenzoyl)oxy]-1-(I(2)-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methylcyclopenta[c]pyran-4-carboxylate]
Database identifiers
- CAS
157722-22-0- PubChem CID
- 165366262
- DTXSID
DTXSID001099553
Properties
Computed structural properties
- XLogP
- -1.4
- Topological polar surface area
- 292 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 18
- Rotatable bonds
- 10
- Heavy atoms
- 47
- Formal charge
- 0
- Complexity
- 1,140
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Compound notes
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