Basic information
- Standard SMILES
O=C(/C=C/c1ccccc1)OC[C@H]1O[C@@H](O[C@@H]2O[C@@H]3C[C@H]4[C@H](O)[C@@H](O)[C@@](O)(CO3)[C@@H]24)[C@H](O)[C@@H](O)[C@@H]1O- InChIKey
QIMNZOQHKVLDAD-OSBIBARKSA-N- Molecular formula
- C24H30O12
- Average molar mass
- 510.5 g/mol
- Monoisotopic mass
- 510.1737264
Overview
(1S)-1alpha-[6-O-[(E)-3-Phenyl-1-oxo-2-propenyl]-beta-D-glucopyranosyloxy]-3beta,7-(epoxymethano)-1,3,4,4aalpha,5,6,7,7aalpha-octahydrocyclopenta[c]pyran-5alpha,6beta,7alpha-triol has been reported in Neopicrorhiza scrophulariiflora with data available.
Names & identifiers
- Preferred name
- [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,4S,5R,6S,7R,8S,9S)-4,5,6-trihydroxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl]oxy]oxan-2-yl]methyl (E)-3-phenylprop-2-enoate
- IUPAC
- [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,4S,5R,6S,7R,8S,9S)-4,5,6-trihydroxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl]oxy]oxan-2-yl]methyl (E)-3-phenylprop-2-enoate
Database identifiers
- Nikkaji
- J2.361.979B
Properties
Computed structural properties
- XLogP
- -1.8
- Topological polar surface area
- 185 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 7
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 817
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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