(1R,3R)-5-{2-[(1R,3aS,4Z,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-2-methylidenecyclohexane-1,3-diol

• ChemBase ID: 6299
• Molecular Formular: C23H36O2
• Molecular Mass: 344.53074
• Monoisotopic Mass: 344.27153039
• SMILES: O[C@H]1C(=C)[C@H](O)C/C(=C\C=C/2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CC)/C1
• Canonical SMILES: CC[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C/C=C/1\C[C@@H](O)C(=C)[C@@H](C1)O)C
• InChI: InChI=1S/C23H36O2/c1-5-15(2)19-10-11-20-18(7-6-12-23(19,20)4)9-8-17-13-21(24)16(3)22(25)14-17/h8-9,15,19-22,24-25H,3,5-7,10-14H2,1-2,4H3/b18-9-/t15-,19+,20-,21+,22+,23+/m0/s1
• InChIKey: QSLUXQQUPXBIHH-KXNJMPKXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3R)-5-{2-[(1R,3aS,4Z,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-2-methylidenecyclohexane-1,3-diol
• IUPAC Traditional name: (1R,3R)-5-{2-[(1R,3aS,4Z,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-2-methylidenecyclohexane-1,3-diol
• Synonyms: 5-{2-[1-(1-METHYL-PROPYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-2-METHYLENE-CYCLOHEXANE-1,3-DIOL

Database IDs

• PubChem SID: 162103432
• PubChem CID: 46937175

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.191368
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.429832
• LogD (pH = 7.4): 4.429832
• Log P: 4.429832
• Molar Refractivity: 106.2344 cm^3
• Polarizability: 41.44625 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 5.35
• LOG S: -4.55
• Solubility (Water): 9.70e-03 g/l

DETAILS

DrugBank - DB08696

Drug information: experimental