(1S,4aR,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[(1E)-3-oxobut-1-en-1-yl]-decahydronaphthalene-1-carboxylic acid

• ChemBase ID: 305396
• Molecular Formular: C18H26O3
• Molecular Mass: 290.39724
• Monoisotopic Mass: 290.18819469
• SMILES: C1C[C@]([C@@H]2[C@@](C1)([C@@H](C(=C)CC2)/C=C/C(=O)C)C)(C)C(=O)O
• Canonical SMILES: CC(=O)/C=C/[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCC[C@]2(C)C(=O)O
• InChI: InChI=1S/C18H26O3/c1-12-6-9-15-17(3,14(12)8-7-13(2)19)10-5-11-18(15,4)16(20)21/h7-8,14-15H,1,5-6,9-11H2,2-4H3,(H,20,21)/b8-7+/t14-,15+,17+,18+/m1/s1
• InChIKey: BQLIBSZGTNAGNT-ZRDMDAGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4aR,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[(1E)-3-oxobut-1-en-1-yl]-decahydronaphthalene-1-carboxylic acid
• IUPAC Traditional name: (1S,4aR,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[(1E)-3-oxobut-1-en-1-yl]-hexahydro-2H-naphthalene-1-carboxylic acid
• Synonyms: ent-14,15-Dinor-13-oxolabda- 8(17),11-dien-18-oic acid

Database IDs

• CAS Number: 875585-30-1

CALCULATED PROPERTIES

• Acid pKa: 4.7215996
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0238626
• LogD (pH = 7.4): 1.2463447
• Log P: 3.8684044
• Molar Refractivity: 83.7055 cm^3
• Polarizability: 32.52276 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder