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Oxyphyllenodiol A

PubChem CID: 10082923

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Compound Synonyms OXYPHYLLENODIOL A, (4S,5S,6R)-5,6-dihydroxy-6-methyl-4-propan-2-yl-2,3,4,5,7,8-hexahydronaphthalen-1-one, CHEMBL304564, SCHEMBL15858372, 363610-30-4
Topological Polar Surface Area 57.5
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 17.0
Isotope Atom Count 0.0
Molecular Complexity 370.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name (4S,5S,6R)-5,6-dihydroxy-6-methyl-4-propan-2-yl-2,3,4,5,7,8-hexahydronaphthalen-1-one
Prediction Hob 1.0
Xlogp 0.7
Molecular Formula C14H22O3
Prediction Swissadme 1.0
Inchi Key SZSSWPDHIZIMCT-QCZZGDTMSA-N
Fcsp3 0.7857142857142857
Logs -2.745
Rotatable Bond Count 1.0
Logd 1.322
Compound Name Oxyphyllenodiol A
Prediction Hob Swissadme 1.0
Exact Mass 238.157
Formal Charge 0.0
Monoisotopic Mass 238.157
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 238.32
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Esol -1.6863273999999997
Inchi InChI=1S/C14H22O3/c1-8(2)9-4-5-11(15)10-6-7-14(3,17)13(16)12(9)10/h8-9,13,16-17H,4-7H2,1-3H3/t9-,13-,14+/m0/s1
Smiles CC(C)[C@@H]1CCC(=O)C2=C1[C@@H]([C@](CC2)(C)O)O
Nring 2.0
Defined Bond Stereocenter Count 0.0