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Epicubenol

PubChem CID: 12046149

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Compound Synonyms Epicubenol, 19912-67-5, epi-Cubenol, Ent-Epicubenol, (-)-epicubenol, (-)-epi-cubenol, CHEBI:156227, DTXSID001318347, 4a(2H)-Naphthalenol, 1,3,4,5,6,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-, (1S-(1alpha,4beta,4aalpha,8aalpha))-, (1S,4R,4aS,8aR)-4,7-dimethyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol, (1S,4R,4aS,8aR)-4,7-dimethyl-1-(propan-2-yl)-1,3,4,5,6,8a-hexahydronaphthalen-4a(2H)-ol
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 20.2
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2CCCCC2C1
Np Classifier Class Cadinane sesquiterpenoids, Zizaane sesquiterpenoids
Deep Smiles CC=C[C@@H][C@@]CC6))O)[C@H]C)CC[C@H]6CC)C
Heavy Atom Count 16.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC2CCCCC2C1
Classyfire Subclass Sesquiterpenoids
Isotope Atom Count 0.0
Molecular Complexity 292.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name (1S,4R,4aS,8aR)-4,7-dimethyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 3.7
Gsk 4 400 Rule True
Molecular Formula C15H26O
Scaffold Graph Node Bond Level C1=CC2CCCCC2CC1
Prediction Swissadme 1.0
Inchi Key COGPRPSWSKLKTF-QPSCCSFWSA-N
Silicos It Class Soluble
Fcsp3 0.8666666666666667
Logs -4.078
Rotatable Bond Count 1.0
Logd 3.822
Synonyms 1 -epi-cubenol, 1-epi-cubenoi*, 1-epi-cubenol, 1-epi-cubenol b, 1-epi-cubenol⁄7, epi-cubenol, i-epi-cubenol, l-epi-cubenol
Esol Class Soluble
Functional Groups CC(C)=CC, CO
Compound Name Epicubenol
Prediction Hob Swissadme 1.0
Exact Mass 222.198
Formal Charge 0.0
Monoisotopic Mass 222.198
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 222.37
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
Esol -3.4837064
Inchi InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14+,15+/m1/s1
Smiles C[C@@H]1CC[C@H]([C@H]2[C@@]1(CCC(=C2)C)O)C(C)C
Nring 2.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Sesquiterpenoids