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

• ChemBase ID: 190964
• Molecular Formular: C25H28O5
• Molecular Mass: 408.48682
• Monoisotopic Mass: 408.193674
• SMILES: C1(=O)c2c(cc(cc2O)OCc2ccccc2)/C=C/CCCC(=O)CCC[C@@H](O1)C
• Canonical SMILES: O=C1CCC/C=C/c2cc(OCc3ccccc3)cc(c2C(=O)O[C@H](CCC1)C)O
• InChI: InChI=1S/C25H28O5/c1-18-9-8-14-21(26)13-7-3-6-12-20-15-22(16-23(27)24(20)25(28)30-18)29-17-19-10-4-2-5-11-19/h2,4-6,10-12,15-16,18,27H,3,7-9,13-14,17H2,1H3/b12-6+/t18-/m0/s1
• InChIKey: XGARDKDPHAIINK-VQANOXKBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246874
• PubChem CID: 7079355

CALCULATED PROPERTIES

• Log P: 6.2445326
• Molar Refractivity: 117.4344 cm^3
• Polarizability: 45.052242 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false
• Acid pKa: 9.582851
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.2444973
• LogD (pH = 7.4): 6.241715

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds