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(3S,3aR,4S,6aR,9S,9aR,9bR)-Octahydro-4-hydroxy-3,9-dimethyl-6-methyleneazuleno(4,5-b)furan-2,8(3H,4H)-dione

PubChem CID: 12047616

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Compound Synonyms 30825-69-5, (3S,3aR,4S,6aR,9S,9aR,9bR)-Octahydro-4-hydroxy-3,9-dimethyl-6-methyleneazuleno[4,5-b]furan-2,8(3H,4H)-dione, (3S,3aR,4S,6aR,9S,9aR,9bR)-Octahydro-4-hydroxy-3,9-dimethyl-6-methyleneazuleno(4,5-b)furan-2,8(3H,4H)-dione, DTXSID901109917
Topological Polar Surface Area 63.6
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 19.0
Isotope Atom Count 0.0
Molecular Complexity 455.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 7.0
Iupac Name (3S,3aR,4S,6aR,9S,9aR,9bR)-4-hydroxy-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
Prediction Hob 1.0
Xlogp 0.9
Molecular Formula C15H20O4
Prediction Swissadme 0.0
Inchi Key ZAPNUFCAIXITRW-LUQFHCQZSA-N
Fcsp3 0.7333333333333333
Logs -1.926
Rotatable Bond Count 0.0
Logd 1.113
Compound Name (3S,3aR,4S,6aR,9S,9aR,9bR)-Octahydro-4-hydroxy-3,9-dimethyl-6-methyleneazuleno(4,5-b)furan-2,8(3H,4H)-dione
Prediction Hob Swissadme 0.0
Exact Mass 264.136
Formal Charge 0.0
Monoisotopic Mass 264.136
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 264.32
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 0.0
Esol -2.0709902
Inchi InChI=1S/C15H20O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h7-9,11-14,17H,1,4-5H2,2-3H3/t7-,8+,9+,11+,12+,13-,14-/m1/s1
Smiles C[C@H]1[C@H]2[C@@H](CC1=O)C(=C)C[C@@H]([C@@H]3[C@@H]2OC(=O)[C@H]3C)O
Nring 3.0
Defined Bond Stereocenter Count 0.0

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