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[(1R,3aR,5R,5aS,6S,8R,8aS,9S,9aS)-8,9-dihydroxy-1,5,8a-trimethyl-2-oxo-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-6-yl] acetate

PubChem CID: 163029573

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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 519.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name [(1R,3aR,5R,5aS,6S,8R,8aS,9S,9aS)-8,9-dihydroxy-1,5,8a-trimethyl-2-oxo-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-6-yl] acetate
Prediction Hob 1.0
Xlogp 1.4
Molecular Formula C17H26O6
Prediction Swissadme 1.0
Inchi Key XGBNRGGLKHPFCW-VMCBCZDDSA-N
Fcsp3 0.8823529411764706
Logs -2.499
Rotatable Bond Count 2.0
Logd 1.904
Compound Name [(1R,3aR,5R,5aS,6S,8R,8aS,9S,9aS)-8,9-dihydroxy-1,5,8a-trimethyl-2-oxo-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-6-yl] acetate
Prediction Hob Swissadme 1.0
Exact Mass 326.173
Formal Charge 0.0
Monoisotopic Mass 326.173
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 326.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -2.6136118
Inchi InChI=1S/C17H26O6/c1-7-5-10-13(8(2)16(21)23-10)15(20)17(4)12(19)6-11(14(7)17)22-9(3)18/h7-8,10-15,19-20H,5-6H2,1-4H3/t7-,8-,10-,11+,12-,13-,14-,15+,17-/m1/s1
Smiles C[C@@H]1C[C@@H]2[C@@H]([C@H](C(=O)O2)C)[C@@H]([C@]3([C@H]1[C@H](C[C@H]3O)OC(=O)C)C)O
Nring 3.0
Defined Bond Stereocenter Count 0.0

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