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Ustusol B

PubChem CID: 44557562

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Compound Synonyms USTUSOL B, (4R,4aS,6R,8aS)-4,6-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one, CHEMBL1080768, CHEBI:213032, 1188398-12-0
Topological Polar Surface Area 77.8
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 19.0
Isotope Atom Count 0.0
Molecular Complexity 439.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name (4R,4aS,6R,8aS)-4,6-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one
Prediction Hob 1.0
Xlogp 0.2
Molecular Formula C15H24O4
Prediction Swissadme 1.0
Inchi Key MMMVWBXLRFTTSV-UEEZHKSASA-N
Fcsp3 0.8
Logs -2.655
Rotatable Bond Count 1.0
Logd 0.978
Compound Name Ustusol B
Prediction Hob Swissadme 1.0
Exact Mass 268.167
Formal Charge 0.0
Monoisotopic Mass 268.167
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 268.35
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Esol -1.5826885999999998
Inchi InChI=1S/C15H24O4/c1-9-5-11(18)12-13(2,3)6-10(17)7-14(12,4)15(9,19)8-16/h5,10,12,16-17,19H,6-8H2,1-4H3/t10-,12+,14+,15-/m1/s1
Smiles CC1=CC(=O)[C@@H]2[C@@]([C@]1(CO)O)(C[C@@H](CC2(C)C)O)C
Nring 2.0
Defined Bond Stereocenter Count 0.0