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

• ChemBase ID: 190300
• Molecular Formular: C20H26O5
• Molecular Mass: 346.41744
• Monoisotopic Mass: 346.17802393
• SMILES: C1(=O)c2c(cc(cc2OC)OC)/C=C/CCCC(=O)CCC[C@@H](O1)C
• Canonical SMILES: COc1cc2/C=C/CCCC(=O)CCC[C@@H](OC(=O)c2c(c1)OC)C
• InChI: InChI=1S/C20H26O5/c1-14-8-7-11-16(21)10-6-4-5-9-15-12-17(23-2)13-18(24-3)19(15)20(22)25-14/h5,9,12-14H,4,6-8,10-11H2,1-3H3/b9-5+/t14-/m0/s1
• InChIKey: MYILAUURZUNHGP-KVEVGEHQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246210
• PubChem CID: 7079201

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0159535
• LogD (pH = 7.4): 4.0159535
• Log P: 4.0159535
• Molar Refractivity: 97.3041 cm^3
• Polarizability: 37.38285 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds