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Beta-Sesquiphellandrene

PubChem CID: 12315492

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Compound Synonyms beta-Sesquiphellandrene, 20307-83-9, (-)-beta-Sesquiphellandrene, (-)-(6R,7S)-sesquiphellandrene, .beta.-Sesquiphellandrene, (3R)-3-[(2S)-6-methylhept-5-en-2-yl]-6-methylidenecyclohexene, (-)-.beta.-Sesquiphellandrene, CHEBI:64361, Cyclohexene, 3-[(1S)-1,5-dimethyl-4-hexen-1-yl]-6-methylene-, (3R)-, SESQUIPHELLANDRENE, (-)-.BETA.-, (R)-3-methylene-6-[(S)-6-methylhept-5-en-2-yl]-cyclohex-1-ene, (-)-b-Sesquiphellandrene, T636HYS7CY, (R)-3-Methylene-6-((S)-6-methylhept-5-en-2-yl)cyclohex-1-ene, b-Sesquiphellandrene, 2-HEPTENE, 2-METHYL-6-(4-METHYLENE-2-CYCLOHEXEN-1-YL)-, (1'R,6S)-(-)-, CYCLOHEXENE, 3-((1S)-1,5-DIMETHYL-4-HEXEN-1-YL)-6-METHYLENE-, (3R)-, beta-sesquiphellanderene, (?)-?-Sesquiphellandrene, (3S)-3-((2R)-6-methylhept-5-en-2-yl)-6-methylidenecyclohexene, (3S)-3-[(2R)-6-methylhept-5-en-2-yl]-6-methylidenecyclohexene, (R)-3-Methylene-6-((S)-6-methylhept-5-en-2-yl)-cyclohex-1-ene, 3-((1S)-1,5-Dimethyl-4-hexenyl)-6-methylene-1-cyclohexene, (3R)-, 3-(1,5-Dimethyl-4-hexenyl)-6-methylenecyclohexene, 9CI, PHWISBHSBNDZDX-LSDHHAIUSA-N, 1ST175477, Q27133237, (6S)-2-Methyl-6-[(1R)-4-methylenecyclohex-2-enyl]hept-2-ene, (3R)-3-[(2S)-6-methylhept-5-en-2-yl]-6-methylidenecyclohex-1-ene
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 0.0
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCCCC1
Np Classifier Class Bisabolane sesquiterpenoids
Deep Smiles C[C@H][C@H]CCC=C)C=C6))))))CCC=CC)C
Heavy Atom Count 15.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level CC1CCCCC1
Classyfire Subclass Sesquiterpenoids
Isotope Atom Count 0.0
Molecular Complexity 264.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name (3R)-3-[(2S)-6-methylhept-5-en-2-yl]-6-methylidenecyclohexene
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 5.4
Gsk 4 400 Rule False
Molecular Formula C15H24
Scaffold Graph Node Bond Level C=C1C=CCCC1
Prediction Swissadme 0.0
Inchi Key PHWISBHSBNDZDX-LSDHHAIUSA-N
Silicos It Class Soluble
Fcsp3 0.6
Logs -5.43
Rotatable Bond Count 4.0
Logd 4.852
Synonyms (-)-β-sesquiphellandrene, (−)-β -sesquiphellandrene
Esol Class Moderately soluble
Functional Groups C=C(C)C=CC, CC=C(C)C
Compound Name Beta-Sesquiphellandrene
Prediction Hob Swissadme 0.0
Exact Mass 204.188
Formal Charge 0.0
Monoisotopic Mass 204.188
Hydrogen Bond Acceptor Count 0.0
Molecular Weight 204.35
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -4.251313399999999
Inchi InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14-15H,3,5,7,9,11H2,1-2,4H3/t14-,15+/m0/s1
Smiles C[C@@H](CCC=C(C)C)[C@H]1CCC(=C)C=C1
Nring 1.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Sesquiterpenoids

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