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Bicyclo(3.1.1)hept-3-en-2-ol, 4,6,6-trimethyl-, (1R,2S,5R)-rel-

PubChem CID: 89664

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Compound Synonyms trans-Verbenol, 22339-08-8, (+)-trans-verbenol, Verbenol, (R)-trans-, (1r,2s,5r)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol, 1820-09-3, 3GPQ3N9L8Q, Verbenol, (+/-)-trans-, [1R-(1alpha,2alpha,5alpha)]-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol, 5E8197JSI1, Bicyclo(3.1.1)hept-3-en-2-ol, 4,6,6-trimethyl-, (1R,2S,5R)-rel-, (-)-trans-Verbenol, Bicyclo[3.1.1]hept-3-en-2-ol, 4,6,6-trimethyl-, (1R,2S,5R)-rel-, 2-Pinen-4-ol, trans-, (1alpha,2alpha,5alpha)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol, (1R-(1alpha,2alpha,5alpha))-4,6,6-Trimethylbicyclo(3.1.1)hept-3-en-2-ol, UNII-3GPQ3N9L8Q, NSC-6833, UNII-5E8197JSI1, EINECS 217-335-5, EINECS 244-920-2, AI3-23133, VERBENOL, TRANS-, (1R)-TRANS-VERBENOL, SCHEMBL1065045, (+/-)-TRANS-VERBENOL, (1alpha,2alpha,5alpha)-4,6,6-Trimethylbicyclo(3.1.1)hept-3-en-2-ol, DTXSID60883755, VERBENOL, R-(+)-TRANS-, NSC 6833, TRANS-VERBENOL, (+/-)-, 2-PINEN-4-OL, TRANS-(+)-, 4,6,6-TRIMETHYL-, (1.ALPHA.,2.ALPHA.,5.ALPHA.)-, Bicyclo(3.1.1)hept-3-en-2-ol, 4,6,6-trimethyl-, trans-(+)-, BICYCLO(3.1.1)HEPT-3-EN-2-OL, 4,6,6-TRIMETHYL-, (1R,2S,5R)-
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 20.2
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CC2CC(C1)C2
Np Classifier Class Pinane monoterpenoids
Deep Smiles CC=C[C@H]O)[C@@H]C[C@H]6C4C)C
Heavy Atom Count 11.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CC2CC(C1)C2
Classyfire Subclass Monoterpenoids
Isotope Atom Count 0.0
Molecular Complexity 215.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name (1R,2S,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 1.6
Gsk 4 400 Rule True
Molecular Formula C10H16O
Scaffold Graph Node Bond Level C1=CC2CC(C1)C2
Prediction Swissadme 0.0
Inchi Key WONIGEXYPVIKFS-VGMNWLOBSA-N
Silicos It Class Soluble
Fcsp3 0.8
Logs -2.386
Rotatable Bond Count 0.0
Logd 2.978
Synonyms irans-verbenol, trans-verbenol, verbenol, trans
Esol Class Soluble
Functional Groups CC(C)=CC, CO
Compound Name Bicyclo(3.1.1)hept-3-en-2-ol, 4,6,6-trimethyl-, (1R,2S,5R)-rel-
Prediction Hob Swissadme 0.0
Exact Mass 152.12
Formal Charge 0.0
Monoisotopic Mass 152.12
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 152.23
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 -2.7746694
Inchi InChI=1S/C10H16O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-9,11H,5H2,1-3H3/t7-,8+,9+/m1/s1
Smiles CC1=C[C@@H]([C@@H]2C[C@H]1C2(C)C)O
Nring 3.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Monoterpenoids

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