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2-[(5R,8S,8aS)-8a-hydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8-hexahydroazulen-5-yl]prop-2-enoic acid

PubChem CID: 118711724

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Compound Synonyms CHEMBL3326605
Topological Polar Surface Area 74.6
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 19.0
Isotope Atom Count 0.0
Molecular Complexity 488.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name 2-[(5R,8S,8aS)-8a-hydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8-hexahydroazulen-5-yl]prop-2-enoic acid
Prediction Hob 1.0
Xlogp 1.1
Molecular Formula C15H20O4
Prediction Swissadme 1.0
Inchi Key PITQNBJHXKODTD-AVZKPZGTSA-N
Fcsp3 0.6
Logs -2.25
Rotatable Bond Count 2.0
Logd 0.965
Compound Name 2-[(5R,8S,8aS)-8a-hydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8-hexahydroazulen-5-yl]prop-2-enoic acid
Prediction Hob Swissadme 1.0
Exact Mass 264.136
Formal Charge 0.0
Monoisotopic Mass 264.136
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 264.32
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Esol -2.052390199999999
Inchi InChI=1S/C15H20O4/c1-8-4-5-11(9(2)14(17)18)6-12-10(3)13(16)7-15(8,12)19/h8,11,19H,2,4-7H2,1,3H3,(H,17,18)/t8-,11+,15-/m0/s1
Smiles C[C@H]1CC[C@H](CC2=C(C(=O)C[C@]12O)C)C(=C)C(=O)O
Nring 2.0
Defined Bond Stereocenter Count 0.0