(3S,4S)-3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylic acid

• ChemBase ID: 127728
• Molecular Formular: C25H36O4
• Molecular Mass: 400.55094
• Monoisotopic Mass: 400.26135963
• SMILES: O=C(O)C1=C[C@H](c2c(O)cc(cc2O)C(C)(C)CCCCCC)[C@@H](C(=C)C)CC1
• Canonical SMILES: CCCCCCC(c1cc(O)c(c(c1)O)[C@H]1C=C(CC[C@@H]1C(=C)C)C(=O)O)(C)C
• InChI: InChI=1S/C25H36O4/c1-6-7-8-9-12-25(4,5)18-14-21(26)23(22(27)15-18)20-13-17(24(28)29)10-11-19(20)16(2)3/h13-15,19-20,26-27H,2,6-12H2,1,3-5H3,(H,28,29)/t19-,20+/m1/s1
• InChIKey: LDMILSDGSQMZOB-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylic acid
• IUPAC Traditional name: (3S,4S)-3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylic acid
• Synonyms: HU-320

Database IDs

• PubChem SID: 162222046
• PubChem CID: 11223325
• Chemspider ID: 9398378
• Wikipedia Title: HU-320

CALCULATED PROPERTIES

• Acid pKa: 4.1012716
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 5.580459
• LogD (pH = 7.4): 3.8860838
• Log P: 6.9930973
• Molar Refractivity: 118.4738 cm^3
• Polarizability: 45.744568 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false