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7(14)-Isodaucen-10-one

PubChem CID: 42608172

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Compound Synonyms Salvial-4(14)-en-1-one, Mintketone, BDR15C4EYD, 4(14)-Salvialene-1-one, UNII-BDR15C4EYD, 73809-82-2, 7(14)-Isodaucen-10-one, (1S,3aR,8aS)-3a-Methyl-7-methylidene-1-propan-2-yl-2,3,5,6,8,8a-hexahydro-1H-azulen-4-one, 4(1H)-Azulenone, octahydro-3a-methyl-7-methylene-1-(1-methylethyl)-, (1S,3aR,8aS)-, JBOONPKUPONSIB-KCQAQPDRSA-N, DTXSID901314423, LMPR0103560001, Q67880170
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 17.1
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC(C)C2CCCC2C1
Np Classifier Class Isodaucane sesquiterpenoids
Deep Smiles C=CCCC=O)[C@][C@@H]C7)[C@@H]CC5))CC)C))))C
Heavy Atom Count 16.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level CC1CCC(O)C2CCCC2C1
Classyfire Subclass Sesquiterpenoids
Isotope Atom Count 0.0
Molecular Complexity 315.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name (1S,3aR,8aS)-3a-methyl-7-methylidene-1-propan-2-yl-2,3,5,6,8,8a-hexahydro-1H-azulen-4-one
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 3.6
Gsk 4 400 Rule True
Molecular Formula C15H24O
Scaffold Graph Node Bond Level C=C1CCC(=O)C2CCCC2C1
Prediction Swissadme 0.0
Inchi Key JBOONPKUPONSIB-KCQAQPDRSA-N
Silicos It Class Soluble
Fcsp3 0.8
Logs -4.063
Rotatable Bond Count 1.0
Logd 3.684
Synonyms salvial- 4(14)-en-1-one, salvial- 4(14)-en-l-one, salvial-4(14) en-1-one, salvial-4(14)-en-1-one, salvial-4(14)-en-1-one (mint ketone), salvial-4(14)en-1-one, salvial-4,(14)-en-1-one, salvial-4-(14)-en-1-one
Esol Class Soluble
Functional Groups C=C(C)C, CC(C)=O
Compound Name 7(14)-Isodaucen-10-one
Prediction Hob Swissadme 0.0
Exact Mass 220.183
Formal Charge 0.0
Monoisotopic Mass 220.183
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 220.35
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 -3.3956071999999997
Inchi InChI=1S/C15H24O/c1-10(2)12-7-8-15(4)13(12)9-11(3)5-6-14(15)16/h10,12-13H,3,5-9H2,1-2,4H3/t12-,13-,15+/m0/s1
Smiles CC(C)[C@@H]1CC[C@@]2([C@H]1CC(=C)CCC2=O)C
Nring 2.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Sesquiterpenoids

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