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Aphanamol Ii

PubChem CID: 44566761

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Compound Synonyms aphanamol II, CHEMBL504100, (3S,3aR,8R,8aR)-8-hydroxy-8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene-5-carbaldehyde, 91410-62-7
Topological Polar Surface Area 37.3
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 17.0
Isotope Atom Count 0.0
Molecular Complexity 332.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name (3S,3aR,8R,8aR)-8-hydroxy-8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene-5-carbaldehyde
Prediction Hob 0.0
Xlogp 3.0
Molecular Formula C15H24O2
Prediction Swissadme 1.0
Inchi Key VBTLMTQHIPAVNS-BYNSBNAKSA-N
Fcsp3 0.8
Logs -3.741
Rotatable Bond Count 2.0
Logd 3.249
Compound Name Aphanamol Ii
Prediction Hob Swissadme 0.0
Exact Mass 236.178
Formal Charge 0.0
Monoisotopic Mass 236.178
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 236.35
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Esol -3.063401
Inchi InChI=1S/C15H24O2/c1-10(2)12-6-7-15(3)13(12)8-11(9-16)4-5-14(15)17/h8-10,12-14,17H,4-7H2,1-3H3/t12-,13-,14+,15+/m0/s1
Smiles CC(C)[C@@H]1CC[C@@]2([C@H]1C=C(CC[C@H]2O)C=O)C
Nring 2.0
Defined Bond Stereocenter Count 0.0