methyl 2-[(5R,7aS)-3-acetyl-7a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-5-yl]prop-2-enoate

• ChemBase ID: 304196
• Molecular Formular: C16H22O3
• Molecular Mass: 262.34408
• Monoisotopic Mass: 262.15689456
• SMILES: [C@@]12(C(=C(CC2)C(=O)C)C[C@@H](CC1)C(=C)C(=O)OC)C
• Canonical SMILES: COC(=O)C(=C)[C@@H]1CC[C@@]2(C(=C(CC2)C(=O)C)C1)C
• InChI: InChI=1S/C16H22O3/c1-10(15(18)19-4)12-5-7-16(3)8-6-13(11(2)17)14(16)9-12/h12H,1,5-9H2,2-4H3/t12-,16+/m1/s1
• InChIKey: KEGGCTWARSRGKT-WBMJQRKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(5R,7aS)-3-acetyl-7a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-5-yl]prop-2-enoate
• IUPAC Traditional name: methyl 2-[(5R,7aS)-3-acetyl-7a-methyl-1,2,4,5,6,7-hexahydroinden-5-yl]prop-2-enoate
• Synonyms: NPD-N

Database IDs

• CAS Number: N

CALCULATED PROPERTIES

• Acid pKa: 19.589758
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.123321
• LogD (pH = 7.4): 3.123321
• Log P: 3.123321
• Molar Refractivity: 74.3394 cm^3
• Polarizability: 29.094395 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil