(1R,4aR,5R,9aS)-2,5,9,9-tetramethyl-4,4a,6,7,8,9a-hexahydro-1H-benzo[7]annulene-1,5-diol
PubChem CID: 21608684
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2CC1 |
| Np Classifier Class | Drimane sesquiterpenoids |
| Deep Smiles | CC=CC[C@@H][C@H][C@H]6O))CC)C)CCC[C@@]7C)O |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCCC2CC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 332.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,4aR,5R,9aS)-2,5,9,9-tetramethyl-4,4a,6,7,8,9a-hexahydro-1H-benzo[7]annulene-1,5-diol |
| Nih Violation | False |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.5 |
| Is Pains | False |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O2 |
| Scaffold Graph Node Bond Level | C1=CCC2CCCCCC2C1 |
| Inchi Key | NUXLUAXOQWMFEE-GUIRCDHDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | centdarol |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | (1R,4aR,5R,9aS)-2,5,9,9-tetramethyl-4,4a,6,7,8,9a-hexahydro-1H-benzo[7]annulene-1,5-diol |
| Exact Mass | 238.193 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 238.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 238.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H26O2/c1-10-6-7-11-12(13(10)16)14(2,3)8-5-9-15(11,4)17/h6,11-13,16-17H,5,7-9H2,1-4H3/t11-,12-,13+,15-/m1/s1 |
| Smiles | CC1=CC[C@@H]2[C@H]([C@H]1O)C(CCC[C@@]2(C)O)(C)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 Cedrus Deodara (Plant) Rel Props:Reference:ISBN:9788172363130; ISBN:9788185042084