8,13-Epoxy-15,16-dinorlabd-12-ene
PubChem CID: 91748774
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| Compound Synonyms | WZENFBKOQYBKCE-ACSWQBRGSA-N, 8,13-Epoxy-15,16-dinorlabd-12-ene |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCCCC12 |
| Np Classifier Class | Podocarpane diterpenoids |
| Deep Smiles | CC=CCCCO6)CCC[C@]6C)CCCC6C)C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Naphthopyrans |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1OCCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 368.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (10aS)-3,7,7,10a-tetramethyl-4a,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 5.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H28O |
| Scaffold Graph Node Bond Level | C1=COC2CCC3CCCCC3C2C1 |
| Inchi Key | WZENFBKOQYBKCE-ACSWQBRGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 8,13-epoxy-15,16-dinorlabd-12-ene |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)OC |
| Compound Name | 8,13-Epoxy-15,16-dinorlabd-12-ene |
| Exact Mass | 248.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.214 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 248.4 |
| 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/C17H28O/c1-12-6-7-13-14(18-12)8-9-15-16(2,3)10-5-11-17(13,15)4/h6,13-15H,5,7-11H2,1-4H3/t13?,14?,15?,17-/m1/s1 |
| Smiles | CC1=CCC2C(O1)CCC3[C@@]2(CCCC3(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 Salvia Verbenaca (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1647