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Guignardone H

PubChem CID: 127037597

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Compound Synonyms Guignardone H, (1R,3aR,5S,7S,9aS)-5-hydroxy-7-methoxy-3a-methyl-1-prop-1-en-2-yl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one, (1R,3aR,5S,7S,9aS)-5-hydroxy-7-methoxy-3a-methyl-1-prop-1-en-2-yl-1,2,3,5,6,7,9,9a-octahydrocyclopenta(b)chromen-8-one, CHEMBL3753840, CHEBI:216941
Prediction Swissadme 1.0
Topological Polar Surface Area 55.8
Hydrogen Bond Donor Count 1.0
Inchi Key HIYHCUOXLSUVIZ-OKDJTYDRSA-N
Fcsp3 0.7058823529411765
Rotatable Bond Count 2.0
Heavy Atom Count 21.0
Compound Name Guignardone H
Prediction Hob Swissadme 1.0
Exact Mass 292.167
Formal Charge 0.0
Monoisotopic Mass 292.167
Isotope Atom Count 0.0
Molecular Complexity 521.0
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 292.4
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 5.0
Iupac Name (1R,3aR,5S,7S,9aS)-5-hydroxy-7-methoxy-3a-methyl-1-prop-1-en-2-yl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Prediction Hob 1.0
Esol -2.793325
Inchi InChI=1S/C17H24O4/c1-9(2)10-5-6-17(3)12(10)7-11-15(19)14(20-4)8-13(18)16(11)21-17/h10,12-14,18H,1,5-8H2,2-4H3/t10-,12-,13-,14-,17+/m0/s1
Smiles CC(=C)[C@@H]1CC[C@@]2([C@H]1CC3=C(O2)[C@H](C[C@@H](C3=O)OC)O)C
Xlogp 2.0
Defined Bond Stereocenter Count 0.0
Molecular Formula C17H24O4

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