3-[(3aS,6S,7S,9aS,9bS)-3a,6,9b-trimethyl-3-oxo-7-(prop-1-en-2-yl)-1H,2H,3H,3aH,4H,6H,7H,8H,9H,9aH,9bH-cyclopenta[a]naphthalen-6-yl]propanoic acid

• ChemBase ID: 304223
• Molecular Formular: C22H32O3
• Molecular Mass: 344.48768
• Monoisotopic Mass: 344.23514488
• SMILES: C(C[C@]1([C@H](C(=C)C)CC[C@@H]2C1=CC[C@]1([C@@]2(C)CCC1=O)C)C)C(=O)O
• Canonical SMILES: OC(=O)CC[C@@]1(C)[C@@H](CC[C@@H]2C1=CC[C@]1([C@@]2(C)CCC1=O)C)C(=C)C
• InChI: InChI=1S/C22H32O3/c1-14(2)15-6-7-17-16(20(15,3)11-10-19(24)25)8-12-22(5)18(23)9-13-21(17,22)4/h8,15,17H,1,6-7,9-13H2,2-5H3,(H,24,25)/t15-,17+,20-,21-,22+/m0/s1
• InChIKey: JSVFSMMYZKBYGK-JVRYAFQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3aS,6S,7S,9aS,9bS)-3a,6,9b-trimethyl-3-oxo-7-(prop-1-en-2-yl)-1H,2H,3H,3aH,4H,6H,7H,8H,9H,9aH,9bH-cyclopenta[a]naphthalen-6-yl]propanoic acid
• IUPAC Traditional name: 3-[(3aS,6S,7S,9aS,9bS)-3a,6,9b-trimethyl-3-oxo-7-(prop-1-en-2-yl)-1H,2H,4H,7H,8H,9H,9aH-cyclopenta[a]naphthalen-6-yl]propanoic acid
• Synonyms: Micranoic acid A

Database IDs

• CAS Number: 659738-08-6

CALCULATED PROPERTIES

• Acid pKa: 4.847358
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8365772
• LogD (pH = 7.4): 2.0655913
• Log P: 4.5758967
• Molar Refractivity: 99.8592 cm^3
• Polarizability: 39.161312 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Cryst.

Product Information

• Purity: 98.5