D-Glucose, cyclic 2,3-[(1S)-4,4a(2),5,5a(2),6,6a(2)-hexahydroxy[1,1a(2)-biphenyl]-2,2a(2)-dicarboxylate] 4-(3,4,5-trihydroxybenzoate)
Basic information
- CAS
115356-04-2- Standard SMILES
O=CC1OC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)OC1C(OC(=O)c1cc(O)c(O)c(O)c1)C(O)CO- InChIKey
SVSWOTVGDUHTLH-UHFFFAOYSA-N- Molecular formula
- C27H22O18
- Average molar mass
- 634.5 g/mol
- Monoisotopic mass
- 634.08061385
Names & identifiers
- Preferred name
- D-Glucose, cyclic 2,3-[(1S)-4,4a(2),5,5a(2),6,6a(2)-hexahydroxy[1,1a(2)-biphenyl]-2,2a(2)-dicarboxylate] 4-(3,4,5-trihydroxybenzoate)
- IUPAC
- [1-(11-formyl-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-10-yl)-2,3-dihydroxypropyl] 3,4,5-trihydroxybenzoate
Names & synonyms
DTXSID601105766115356-04-2D-Glucose, cyclic 2,3-[(1S)-4,4a(2),5,5a(2),6,6a(2)-hexahydroxy[1,1a(2)-biphenyl]-2,2a(2)-dicarboxylate] 4-(3,4,5-trihydroxybenzoate)
Database identifiers
- CAS
115356-04-2- PubChem CID
- 165367140
- DTXSID
DTXSID601105766
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 319 Ų
- Hydrogen bond donors
- 11
- Hydrogen bond acceptors
- 18
- Rotatable bonds
- 7
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 1,080
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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