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(5S,5aS,8aR,9S)-5,9-dihydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one

PubChem CID: 10869217

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Compound Synonyms CHEMBL1224063
Topological Polar Surface Area 66.8
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 19.0
Isotope Atom Count 0.0
Molecular Complexity 465.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name (5S,5aS,8aR,9S)-5,9-dihydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one
Prediction Hob 1.0
Xlogp 0.7
Molecular Formula C15H22O4
Prediction Swissadme 0.0
Inchi Key UUZWMJQAEYBHAO-ZFVXVEAMSA-N
Fcsp3 0.8
Logs -2.752
Rotatable Bond Count 0.0
Logd 2.625
Compound Name (5S,5aS,8aR,9S)-5,9-dihydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one
Prediction Hob Swissadme 0.0
Exact Mass 266.152
Formal Charge 0.0
Monoisotopic Mass 266.152
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 266.33
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Esol -1.9448893999999997
Inchi InChI=1S/C15H22O4/c1-14(2)4-9-11(6-14)15(3,18)5-8-10(12(9)16)7-19-13(8)17/h9,11-12,16,18H,4-7H2,1-3H3/t9-,11+,12+,15+/m1/s1
Smiles C[C@@]1(CC2=C(COC2=O)[C@H]([C@H]3[C@@H]1CC(C3)(C)C)O)O
Nring 3.0
Defined Bond Stereocenter Count 0.0