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(3S,3aR,4S,6aR,8S,9S,9aR,9bR)-3-(chloromethyl)-3,4,8-trihydroxy-9-methyl-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one

PubChem CID: 11197890

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Topological Polar Surface Area 87.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 21.0
Isotope Atom Count 0.0
Molecular Complexity 481.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name (3S,3aR,4S,6aR,8S,9S,9aR,9bR)-3-(chloromethyl)-3,4,8-trihydroxy-9-methyl-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one
Prediction Hob 1.0
Xlogp 0.5
Molecular Formula C15H21ClO5
Prediction Swissadme 1.0
Inchi Key JQEVRUOYMIYXTA-DVRRRUSFSA-N
Fcsp3 0.8
Logs -1.722
Rotatable Bond Count 1.0
Logd 0.843
Compound Name (3S,3aR,4S,6aR,8S,9S,9aR,9bR)-3-(chloromethyl)-3,4,8-trihydroxy-9-methyl-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one
Prediction Hob Swissadme 1.0
Exact Mass 316.108
Formal Charge 0.0
Monoisotopic Mass 316.108
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 316.77
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Esol -2.0593421999999997
Inchi InChI=1S/C15H21ClO5/c1-6-3-10(18)12-13(21-14(19)15(12,20)5-16)11-7(2)9(17)4-8(6)11/h7-13,17-18,20H,1,3-5H2,2H3/t7-,8+,9+,10+,11+,12-,13-,15+/m1/s1
Smiles C[C@@H]1[C@H](C[C@@H]2[C@H]1[C@@H]3[C@@H]([C@H](CC2=C)O)[C@](C(=O)O3)(CCl)O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

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