(2R,3R,4S,7S,8R)-4-(5-phenylpenta-2,4-dien-1-yl)tetracyclo[5.4.0.02,5.03,9]undec-10-ene-8-carboxylic acid

• ChemBase ID: 127248
• Molecular Formular: C23H24O2
• Molecular Mass: 332.43546
• Monoisotopic Mass: 332.17763001
• SMILES: OC(=O)[C@H]1C2C=CC3[C@@H]1CC1[C@H](C/C=C/C=C/c4ccccc4)[C@@H]2[C@@H]31
• Canonical SMILES: OC(=O)[C@H]1C2C=CC3[C@@H]1CC1[C@@H]([C@@H]2[C@@H]31)C/C=C/C=C/c1ccccc1
• InChI: InChI=1S/C23H24O2/c24-23(25)22-17-12-11-16-19(22)13-18-15(20(17)21(16)18)10-6-2-5-9-14-7-3-1-4-8-14/h1-9,11-12,15-22H,10,13H2,(H,24,25)/t15-,16?,17?,18?,19-,20-,21-,22-/m0/s1
• InChIKey: HBOLNRUBYUUVLM-SPROWVPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,7S,8R)-4-(5-phenylpenta-2,4-dien-1-yl)tetracyclo[5.4.0.0^2,^5.0^3,^9]undec-10-ene-8-carboxylic acid
• IUPAC Traditional name: (2R,3R,4S,7S,8R)-4-(5-phenylpenta-2,4-dien-1-yl)tetracyclo[5.4.0.0^2,^5.0^3,^9]undec-10-ene-8-carboxylic acid
• Synonyms: Endiandric acid C

Database IDs

• CAS Number: 76060-34-9
• PubChem SID: 162221569
• PubChem CID: 20055088
• Chemspider ID: 16736127
• Wikipedia Title: Endiandric_acid_C

CALCULATED PROPERTIES

• Acid pKa: 4.5665336
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.436879
• LogD (pH = 7.4): 1.6627004
• Log P: 4.417126
• Molar Refractivity: 102.1283 cm^3
• Polarizability: 38.599586 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true