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(4S)-3-[(E)-2-[(4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-4-hydroxyoxolan-2-one

PubChem CID: 45358107

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Compound Synonyms AKOS015965283, AC-1862
Topological Polar Surface Area 87.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 25.0
Isotope Atom Count 0.0
Molecular Complexity 585.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name (4S)-3-[(E)-2-[(4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-4-hydroxyoxolan-2-one
Prediction Hob 1.0
Xlogp 2.3
Molecular Formula C20H30O5
Prediction Swissadme 1.0
Inchi Key CKZDDLBOPCFVJG-BUUDKCCUSA-N
Fcsp3 0.75
Logs -3.118
Rotatable Bond Count 3.0
Logd 1.191
Compound Name (4S)-3-[(E)-2-[(4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-4-hydroxyoxolan-2-one
Prediction Hob Swissadme 1.0
Exact Mass 350.209
Formal Charge 0.0
Monoisotopic Mass 350.209
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 350.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 1.0
Esol -3.2512210000000006
Inchi InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5-6,13-17,21-23H,1,4,7-11H2,2-3H3/b6-5+/t13?,14?,15-,16+,17-,19+,20+/m1/s1
Smiles C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)C2/C=C/C3[C@@H](COC3=O)O)(C)CO)O
Nring 3.0
Defined Bond Stereocenter Count 1.0

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