Basic information
- CAS
85443-48-7- Standard SMILES
Oc1cc(O)c2c(c1)O[C@H](c1ccc3c(c1)OC(c1ccccc1)(c1ccccc1)O3)[C@@H](O)C2- InChIKey
NGJOOUAZHCZCOW-WNCULLNHSA-N- Molecular formula
- C28H22O6
- Average molar mass
- 454.5 g/mol
- Monoisotopic mass
- 454.14163842
Overview
Bencianol is a small molecule drug. Bencianol has a monoisotopic molecular weight of 454.14 Da.
Names & identifiers
- Preferred name
- (2R,3S)-2-(2,2-Diphenyl-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
- IUPAC
- (2R,3S)-2-(2,2-diphenyl-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromene-3,5,7-triol
- English name
- bencianol
- Molecular formula
- C28H22O6
- Molecular weight
- 454.476
Names & synonyms
Bencianol85443-48-7BencianolumC4A4TVM56FDTXSID602346673',4'-((diphenylmethylene)dioxy)-3,5,7-flavantriolZY-15051RefChem:905844DTXCID90157158(2R,3S)-2-(2,2-DIPHENYL-1,3-BENZODIOXOL-5-YL)-3,4-DIHYDRO-2H-1-BENZOPYRAN-3,5,7-TRIOL287-240-1Bencianol [INN]
Show more names
(2R)-2α-(2,2-Diphenyl-1,3-benzodioxole-5-yl)chroman-3β,5,7-triol(2R,3S)-3,5,7-Trihydroxy-2-(2,2-diphenyl-1,3-benzodioxol-5-yl)chroman(2R,3S)-3,4-Dihydro-2-(2,2-diphenyl-1,3-benzodioxole-5-yl)-2H-1-benzopyran-3,5,7-triol2H-1-Benzopyran-3,5,7-triol, 2-(2,2-diphenyl-1,3-benzodioxol-5-yl)-3,4-dihydro-, (2R,3S)-
(2R,3S)-2-(2,2-diphenyl-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromene-3,5,7-triol(2R,3S)-3',4'-((Diphenylmethylene)dioxy)-3,5,7-flavantriolBencianolum [Latin]EINECS 287-240-1UNII-C4A4TVM56FZY15051orb1710292SCHEMBL2109319
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 88.4 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 670
Physicochemical properties
- storage temp.
- -20 °C · Store at -20°C
- solubility
- Soluble in DMSO
- FDA UNII
- 4 A4TVM56F · C4A4TVM56F
Chemistry & industry
Applications
UsesBencianol is a the semisynthetic flavinoid, with anti-spasmogenic activities.
Suppliers3 total
銳迪國際科技有限公司18024082417 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…