Rubricauloside
Basic information
- CAS
134018-84-1- Standard SMILES
COc1cc(OC)c2ccc(=O)oc2c1CC(O)C(C)(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O- InChIKey
CKHYWBSGQWYTKJ-UHFFFAOYSA-N- Molecular formula
- C27H38O15
- Average molar mass
- 602.6 g/mol
- Monoisotopic mass
- 602.2210705
Overview
from Chinese medicine yun qian-hu; structure given in first source
Names & identifiers
- Preferred name
- Rubricauloside
- IUPAC
- 8-[3-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxy-3-methylbutyl]-5,7-dimethoxychromen-2-one
- English name
- rubricauloside
- Molecular formula
- C27H38O15
- Molecular weight
- 602.59
Names & synonyms
Rubricauloside134018-84-1RefChem:1802418-[3-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxy-3-methylbutyl]-5,7-dimethoxychromen-2-one5,7-Dimethoxy-8-(2'-hydroxy-3'-methyl-3'-O-beta-D-apiofuranosyl(1-6)-beta-D-glucopyranosylbutyl)coumarinorb1695370DTXSID00928391AKOS040753858T344404-(5,7-Dimethoxy-2-oxo-2H-1-benzopyran-8-yl)-3-hydroxy-2-methylbutan-2-yl 6-O-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]hexopyranoside2H-1-Benzopyran-2-one, 8-[3-[(6-O-D-apio-β-D-furanosyl-β-D-glucopyranosyl)oxy]-2-hydroxy-3-methylbutyl]-5,7-dimethoxy- (9CI)
Database identifiers
- CAS
134018-84-1- PubChem CID
- 196862
- DTXSID
DTXSID00928391
Properties
Computed structural properties
- XLogP
- -1.9
- Topological polar surface area
- 223 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 11
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 946
Physicochemical properties
- Boiling point
- 891.7 · 891.7±65.0 °C(Predicted)
- Density
- 1.53 · 1.53±0.1 g/cm3(Predicted)
- pka
- 12.77 · 12.77±0.60(Predicted)
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…