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(3S,3aR,4S,5Z,7S,10Z,11aR)-4,7-dihydroxy-3,6,10-trimethyl-3a,4,7,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one

PubChem CID: 101616641

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Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 66.8
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CC2CCCCCCCCC2C1
Np Classifier Class Germacrane sesquiterpenoids
Deep Smiles C/C=C/[C@H]OC=O)[C@H][C@@H]5[C@H]/C=C[C@H]CC%13))O))/C)))O)))C
Heavy Atom Count 19.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC1CC2CCCCCCCCC2O1
Classyfire Subclass Terpene lactones
Isotope Atom Count 0.0
Molecular Complexity 424.0
Database Name imppat_phytochem;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name (3S,3aR,4S,5Z,7S,10Z,11aR)-4,7-dihydroxy-3,6,10-trimethyl-3a,4,7,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 0.7
Gsk 4 400 Rule True
Molecular Formula C15H22O4
Scaffold Graph Node Bond Level O=C1CC2CC=CCCCC=CC2O1
Inchi Key XTPXQIMSDYOFGC-MTPOGZBESA-N
Silicos It Class Soluble
Rotatable Bond Count 0.0
Synonyms germacranolide, germacronolide
Esol Class Very soluble
Functional Groups C/C(C)=C/C, C/C(C)=CC, CC(=O)OC, CO
Compound Name (3S,3aR,4S,5Z,7S,10Z,11aR)-4,7-dihydroxy-3,6,10-trimethyl-3a,4,7,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
Exact Mass 266.152
Formal Charge 0.0
Monoisotopic Mass 266.152
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 266.33
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 2.0
Lipinski Rule Of 5 True
Inchi InChI=1S/C15H22O4/c1-8-4-5-11(16)9(2)7-12(17)14-10(3)15(18)19-13(14)6-8/h6-7,10-14,16-17H,4-5H2,1-3H3/b8-6-,9-7-/t10-,11-,12-,13+,14+/m0/s1
Smiles C[C@H]1[C@@H]2[C@H](/C=C(\[C@H](CC/C(=C\[C@H]2OC1=O)/C)O)/C)O
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 2.0
Egan Rule True
Np Classifier Superclass Sesquiterpenoids

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