Vaginidiol
PubChem CID: 11817856
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| Compound Synonyms | Vaginidiol, 62624-87-7, (8S,9R)-9-hydroxy-8-(2-hydroxypropan-2-yl)-8,9-dihydrofuro[2,3-h]chromen-2-one, (8S,9R)-8,9-Dihydro-9-hydroxy-8-(1-hydroxy-1-methylethyl)-2H-furo[2,3-h]-1-benzopyran-2-one, (8S,9R)-9-hydroxy-8-(2-hydroxypropan-2-yl)-8,9-dihydrofuro(2,3-h)chromen-2-one, CF4M586F5K, DTXSID001336812, DB-344805, (8S,9R)-9-hydroxy-8-(2-hydroxypropan-2-yl)-8,9-dihydro-2H-furo[2,3-h]chromen-2-one, 2H-Furo[2,3-h]-1-benzopyran-2-one, 8,9-dihydro-9-hydroxy-8-(1-hydroxy-1-methylethyl)-, (8S,9R)-, 2H-Furo[2,3-h]-1-benzopyran-2-one, 8,9-dihydro-9-hydroxy-8-(1-hydroxy-1-methylethyl)-, (8S-cis)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CCC3CCCC3C2C1 |
| Np Classifier Class | Furocoumarins, Simple coumarins |
| Deep Smiles | O=ccccco6)cccc6))O[C@@H][C@@H]5O))CO)C)C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCC3OCCC3C2O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 416.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (8S,9R)-9-hydroxy-8-(2-hydroxypropan-2-yl)-8,9-dihydrofuro[2,3-h]chromen-2-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H14O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccc3c(c2o1)CCO3 |
| Inchi Key | DQISGWRLCDLKJI-YPMHNXCESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | vaginidiol |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cOC, coc |
| Compound Name | Vaginidiol |
| Exact Mass | 262.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 262.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H14O5/c1-14(2,17)13-11(16)10-8(18-13)5-3-7-4-6-9(15)19-12(7)10/h3-6,11,13,16-17H,1-2H3/t11-,13+/m1/s1 |
| Smiles | CC(C)([C@@H]1[C@@H](C2=C(O1)C=CC3=C2OC(=O)C=C3)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Heracleum Candicans (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Heracleum Lanatum (Plant) Rel Props:Reference:ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Heracleum Nepalense (Plant) Rel Props:Reference:ISBN:9788185042114 - 4. Outgoing r'ship
FOUND_INto/from Heracleum Thomsonii (Plant) Rel Props:Reference:ISBN:9788185042084 - 5. Outgoing r'ship
FOUND_INto/from Heracleum Wallichii (Plant) Rel Props:Reference:ISBN:9788185042084