12,15-Epoxy-12,14-labdadien-8-ol
PubChem CID: 91748581
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| Compound Synonyms | GWTHBPSLWRXRSF-OWODTTCDSA-N, 12,15-Epoxy-12,14-labdadien-8-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 33.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCCC3CCCCC32)C1 |
| Np Classifier Class | Labdane diterpenoids |
| Deep Smiles | Ccccoc5C[C@@H]CC)O)CCC[C@@]6C)CCCC6C)C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Heteroaromatic compounds |
| Scaffold Graph Node Level | C1COC(CC2CCCC3CCCCC32)C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 418.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,8aR)-2,5,5,8a-tetramethyl-1-[(3-methylfuran-2-yl)methyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 5.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H32O2 |
| Scaffold Graph Node Bond Level | c1coc(CC2CCCC3CCCCC32)c1 |
| Inchi Key | GWTHBPSLWRXRSF-OWODTTCDSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 12,15-epoxy-12,14-labdadien-8-ol |
| Esol Class | Moderately soluble |
| Functional Groups | CO, coc |
| Compound Name | 12,15-Epoxy-12,14-labdadien-8-ol |
| Exact Mass | 304.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 304.5 |
| 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/C20H32O2/c1-14-8-12-22-15(14)13-17-19(4)10-6-9-18(2,3)16(19)7-11-20(17,5)21/h8,12,16-17,21H,6-7,9-11,13H2,1-5H3/t16?,17-,19+,20?/m0/s1 |
| Smiles | CC1=C(OC=C1)C[C@H]2[C@@]3(CCCC(C3CCC2(C)O)(C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Nicotiana Tabacum (Plant) Rel Props:Reference:ISBN:9788172361150