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[(1R,3aR,5aS,6S,8R,8aS,9S,9aS)-8,9-dihydroxy-1,8-dimethyl-5-methylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-6-yl] acetate

PubChem CID: 162913366

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Topological Polar Surface Area 93.1
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 23.0
Isotope Atom Count 0.0
Molecular Complexity 557.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name [(1R,3aR,5aS,6S,8R,8aS,9S,9aS)-8,9-dihydroxy-1,8-dimethyl-5-methylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-6-yl] acetate
Prediction Hob 1.0
Xlogp 0.6
Molecular Formula C17H24O6
Prediction Swissadme 1.0
Inchi Key ZMECTFPMBYIGFY-IWUMOOBJSA-N
Fcsp3 0.7647058823529411
Logs -2.053
Rotatable Bond Count 2.0
Logd 1.235
Compound Name [(1R,3aR,5aS,6S,8R,8aS,9S,9aS)-8,9-dihydroxy-1,8-dimethyl-5-methylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-6-yl] acetate
Prediction Hob Swissadme 1.0
Exact Mass 324.157
Formal Charge 0.0
Monoisotopic Mass 324.157
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 324.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Esol -2.0782126
Inchi InChI=1S/C17H24O6/c1-7-5-10-13(8(2)16(20)23-10)15(19)14-12(7)11(22-9(3)18)6-17(14,4)21/h8,10-15,19,21H,1,5-6H2,2-4H3/t8-,10-,11+,12+,13-,14+,15+,17-/m1/s1
Smiles C[C@@H]1[C@@H]2[C@@H](CC(=C)[C@H]3[C@H](C[C@@]([C@@H]3[C@H]2O)(C)O)OC(=O)C)OC1=O
Nring 3.0
Defined Bond Stereocenter Count 0.0

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