(2S)-2-[(5R)-3,8-dimethyl-1-oxo-1,5,6,7-tetrahydroazulen-5-yl]propanoic acid

• ChemBase ID: 203810
• Molecular Formular: C15H18O3
• Molecular Mass: 246.30162
• Monoisotopic Mass: 246.12559444
• SMILES: C12=C[C@H]([C@@H](C(=O)O)C)CCC(=C1C(=O)C=C2C)C
• Canonical SMILES: C[C@@H]([C@@H]1CCC(=C2C(=C1)C(=CC2=O)C)C)C(=O)O
• InChI: InChI=1S/C15H18O3/c1-8-4-5-11(10(3)15(17)18)7-12-9(2)6-13(16)14(8)12/h6-7,10-11H,4-5H2,1-3H3,(H,17,18)/t10-,11+/m0/s1
• InChIKey: YRMFMPDLOYHGGH-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(5R)-3,8-dimethyl-1-oxo-1,5,6,7-tetrahydroazulen-5-yl]propanoic acid
• IUPAC Traditional name: (2S)-2-[(5R)-3,8-dimethyl-1-oxo-6,7-dihydro-5H-azulen-5-yl]propanoic acid

Database IDs

• PubChem SID: 164259720
• PubChem CID: 399752

CALCULATED PROPERTIES

• Acid pKa: 4.593863
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6713783
• LogD (pH = 7.4): -0.10430256
• Log P: 2.6272976
• Molar Refractivity: 71.543 cm^3
• Polarizability: 26.758808 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds