Botrydiol
PubChem CID: 637196
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| Compound Synonyms | Botrydiol, DTXSID80348417, 78433-22-4, Acetic acid 7a-hydroxy-1,7-bis-hydroxymethyl-1,3,3,6-tetramethyl-octahydro-inden-4-yl ester, (1R,3aR,4S,6R,7R,7aR)-7a-hydroxy-1,7-bis(hydroxymethyl)-1,3,3,6-tetramethyloctahydro-1H-inden-4-yl rel-acetate, 1H-indene-1,7-dimethanol, 4-(acetyloxy)octahydro-7a-hydroxy-1,3,3,6-tetramethyl-, (1R,3aR,4S,6R,7R,7aR)-, CHEMBL505182, DTXCID70299489 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Botryane sesquiterpenoids |
| Deep Smiles | OC[C@H][C@H]C)C[C@@H][C@@H][C@@]6O)[C@@]C)CO))CC5C)C))))))OC=O)C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCC2C1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 448.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,3aR,4S,6R,7R,7aR)-7a-hydroxy-1,7-bis(hydroxymethyl)-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroinden-4-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H30O5 |
| Scaffold Graph Node Bond Level | C1CCC2CCCC2C1 |
| Inchi Key | ZTCADFMXQOOSBU-GKKOWQTJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | botrydiol |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CO |
| Compound Name | Botrydiol |
| Exact Mass | 314.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 314.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H30O5/c1-10-6-13(22-11(2)20)14-15(3,4)8-16(5,9-19)17(14,21)12(10)7-18/h10,12-14,18-19,21H,6-9H2,1-5H3/t10-,12+,13+,14+,16-,17-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@H]2[C@]([C@H]1CO)([C@@](CC2(C)C)(C)CO)O)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Dysphania Botrys (Plant) Rel Props:Reference:ISBN:9788185042145