(4aR,5S,6R,8aR)-5-[(3E)-5-methoxy-3-methyl-5-oxopent-3-en-1-yl]-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid

• ChemBase ID: 304475
• Molecular Formular: C21H32O4
• Molecular Mass: 348.47638
• Monoisotopic Mass: 348.2300595
• SMILES: C1C=C([C@]2([C@H](C1)[C@]([C@@H](CC2)C)(CC/C(=C/C(=O)OC)/C)C)C)C(=O)O
• Canonical SMILES: COC(=O)/C=C(/CC[C@@]1(C)[C@H](C)CC[C@@]2([C@@H]1CCC=C2C(=O)O)C)\C
• InChI: InChI=1S/C21H32O4/c1-14(13-18(22)25-5)9-11-20(3)15(2)10-12-21(4)16(19(23)24)7-6-8-17(20)21/h7,13,15,17H,6,8-12H2,1-5H3,(H,23,24)/b14-13+/t15-,17-,20+,21+/m1/s1
• InChIKey: CCDSRPQULZAXRF-LIECZFJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,5S,6R,8aR)-5-[(3E)-5-methoxy-3-methyl-5-oxopent-3-en-1-yl]-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid
• IUPAC Traditional name: (4aR,5S,6R,8aR)-5-[(3E)-5-methoxy-3-methyl-5-oxopent-3-en-1-yl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
• Synonyms: Monomethyl kolavate

Database IDs

• CAS Number: 24513-41-5

CALCULATED PROPERTIES

• Acid pKa: 5.0428023
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.405735
• LogD (pH = 7.4): 2.6617382
• Log P: 4.9925714
• Molar Refractivity: 99.48 cm^3
• Polarizability: 38.74186 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.0