Basic information
- CAS
115900-10-2- Standard SMILES
CCCCO[C@@H]1O[C@H](CO)[C@](O)(c2cc(O)c(O)c(OC)c2)[C@](O)(COC)[C@]1(O)Cc1cc(OC)c(O)c(OC)c1- InChIKey
WODHEHKVGYDCOS-ZNPNLSIGSA-N- Molecular formula
- C28H40O13
- Average molar mass
- 584.6 g/mol
- Monoisotopic mass
- 584.24689133
Overview
Bonafousioside has been reported in Tabernaemontana macrocalyx with data available.
Names & identifiers
- Preferred name
- Bonafousioside
- IUPAC
- (2R,3R,4R,5R,6R)-2-butoxy-5-(3,4-dihydroxy-5-methoxyphenyl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-6-(hydroxymethyl)-4-(methoxymethyl)oxane-3,4,5-triol
Names & synonyms
115900-10-2BonafousiosideDTXSID10921838Butyl 4-C-(3,4-dihydroxy-5-methoxyphenyl)-2-C-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-C-(methoxymethyl)hexopyranosidebeta-D-Glucopyranoside, 4-(3,4-dihydroxy-5-methoxyphenyl)-2-((4-hydroxy-3,5-dimethoxyphenyl)methyl)-3-(methoxymethyl)butyl, (R-(R*,R*))-Butyl 4-C-(3,4-dihydroxy-5-methoxyphenyl)-2-C-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-C-(methoxymethyl)-beta-D-allopyranoside
Database identifiers
- CAS
115900-10-2- PubChem CID
- 189339
- DTXSID
DTXSID10921838
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 197 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 13
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 791
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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