7-{[(2Z)-5-[(1S,3R)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-en-1-yl]oxy}-2H-chromen-2-one

• ChemBase ID: 207350
• Molecular Formular: C24H30O4
• Molecular Mass: 382.4926
• Monoisotopic Mass: 382.21440944
• SMILES: C1([C@H](C(=C)CC[C@H]1O)CC/C(=C\COc1cc2oc(=O)ccc2cc1)/C)(C)C
• Canonical SMILES: C/C(=C/COc1ccc2c(c1)oc(=O)cc2)/CC[C@H]1C(=C)CC[C@H](C1(C)C)O
• InChI: InChI=1S/C24H30O4/c1-16(5-10-20-17(2)6-11-22(25)24(20,3)4)13-14-27-19-9-7-18-8-12-23(26)28-21(18)15-19/h7-9,12-13,15,20,22,25H,2,5-6,10-11,14H2,1,3-4H3/b16-13-/t20-,22+/m0/s1
• InChIKey: XXKXCRGLMFAXTK-BPARRACBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[(2Z)-5-[(1S,3R)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-en-1-yl]oxy}-2H-chromen-2-one
• IUPAC Traditional name: 7-{[(2Z)-5-[(1S,3R)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-en-1-yl]oxy}chromen-2-one

Database IDs

• PubChem SID: 164263260
• PubChem CID: 7092959

CALCULATED PROPERTIES

• Acid pKa: 19.5757
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7732677
• LogD (pH = 7.4): 4.773268
• Log P: 4.773268
• Molar Refractivity: 112.3477 cm^3
• Polarizability: 43.40778 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds