(3S)-14-hydroxy-16-methoxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecine-1,7-dione

• ChemBase ID: 183999
• Molecular Formular: C19H24O5
• Molecular Mass: 332.39086
• Monoisotopic Mass: 332.16237387
• SMILES: C1(=O)c2c(cc(cc2OC)O)/C=C/CCCC(=O)CCC[C@@H](O1)C
• Canonical SMILES: COc1cc(O)cc2c1C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/2
• InChI: InChI=1S/C19H24O5/c1-13-7-6-10-15(20)9-5-3-4-8-14-11-16(21)12-17(23-2)18(14)19(22)24-13/h4,8,11-13,21H,3,5-7,9-10H2,1-2H3/b8-4+/t13-/m0/s1
• InChIKey: ICQQTCYRFZNFGZ-GBVBUYCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-14-hydroxy-16-methoxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecine-1,7-dione
• IUPAC Traditional name: (3S)-14-hydroxy-16-methoxy-3-methyl-4,5,6,8,9,10-hexahydro-3H-2-benzoxacyclotetradecine-1,7-dione

Database IDs

• PubChem SID: 164239909
• PubChem CID: 7076366

CALCULATED PROPERTIES

• Acid pKa: 8.502411
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.869631
• LogD (pH = 7.4): 3.8372862
• Log P: 3.8700597
• Molar Refractivity: 92.8218 cm^3
• Polarizability: 35.47384 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds