Bicyclo[4.4.0]dec-5-ene, 1,5-dimethyl-3-hydroxy-8-(1-methylene-2-hydroxyethyl-1)-
PubChem CID: 535386
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| Compound Synonyms | BZCYMOOQNNLDTQ-UHFFFAOYSA-N, Bicyclo[4.4.0]dec-5-ene, 1,5-dimethyl-3-hydroxy-8-(1-methylene-2-hydroxyethyl-1)-, 6-[1-(Hydroxymethyl)vinyl]-4,8a-dimethyl-1,2,3,5,6,7,8,8a-octahydro-2-naphthalenol # |
|---|---|
| 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 | C1CCC2CCCCC2C1 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | OCC=C)CCCCC=CC)CCC6)O))))C6))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 356.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-(3-hydroxyprop-1-en-2-yl)-4,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-ol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O2 |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2CCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BZCYMOOQNNLDTQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.015 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.379 |
| Synonyms | 1,5-dimethyl-3-hydroxy-8-(1-methylene-2-hydroxyethyl-1)-bicyclo[4.4.0]dec-5-ene |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(C)=C(C)C, CO |
| Compound Name | Bicyclo[4.4.0]dec-5-ene, 1,5-dimethyl-3-hydroxy-8-(1-methylene-2-hydroxyethyl-1)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.628701 |
| Inchi | InChI=1S/C15H24O2/c1-10-6-13(17)8-15(3)5-4-12(7-14(10)15)11(2)9-16/h12-13,16-17H,2,4-9H2,1,3H3 |
| Smiles | CC1=C2CC(CCC2(CC(C1)O)C)C(=C)CO |
| Nring | 2.0 |
| 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 Aquilaria Sinensis (Plant) Rel Props:Reference:https://doi.org/10.5935/0103-5053.20130263 - 2. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all