3-hydroxy-2-[(1R,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]-5-pentylcyclohexa-2,5-diene-1,4-dione

• ChemBase ID: 127729
• Molecular Formular: C21H28O3
• Molecular Mass: 328.44522
• Monoisotopic Mass: 328.20384476
• SMILES: O=C1C(=C(C(=O)C=C1CCCCC)[C@@H]1C=C(CC[C@H]1C(=C)C)C)O
• Canonical SMILES: CCCCCC1=CC(=O)C(=C(C1=O)O)[C@@H]1C=C(C)CC[C@H]1C(=C)C
• InChI: InChI=1S/C21H28O3/c1-5-6-7-8-15-12-18(22)19(21(24)20(15)23)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,24H,2,5-10H2,1,3-4H3/t16-,17+/m0/s1
• InChIKey: WDXXEUARVHTWQF-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-[(1R,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]-5-pentylcyclohexa-2,5-diene-1,4-dione
• IUPAC Traditional name: 3-hydroxy-2-[(1R,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]-5-pentylcyclohexa-2,5-diene-1,4-dione
• Synonyms: HU-331

Database IDs

• CAS Number: 137252-25-6
• PubChem SID: 162222047
• PubChem CID: 126249; 11393311
• Chemspider ID: 9568213
• Wikipedia Title: HU-331

CALCULATED PROPERTIES

• Acid pKa: 8.866102
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.2286134
• LogD (pH = 7.4): 5.2142043
• Log P: 5.2288003
• Molar Refractivity: 100.1391 cm^3
• Polarizability: 37.75317 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false