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

• ChemBase ID: 192693
• Molecular Formular: C22H28O6
• Molecular Mass: 388.45412
• Monoisotopic Mass: 388.18858862
• SMILES: C1(=O)c2c(cc(cc2OC)OCC2OC2)/C=C/CCCC(=O)CCC[C@@H](O1)C
• Canonical SMILES: COc1cc(OCC2CO2)cc2c1C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/2
• InChI: InChI=1S/C22H28O6/c1-15-7-6-10-17(23)9-5-3-4-8-16-11-18(26-13-19-14-27-19)12-20(25-2)21(16)22(24)28-15/h4,8,11-12,15,19H,3,5-7,9-10,13-14H2,1-2H3/b8-4+/t15-,19?/m0/s1
• InChIKey: JDBIQBWDWQLNIH-FOQZAZLISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248603
• PubChem CID: 16397898

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.8572204
• LogD (pH = 7.4): 3.8572204
• Log P: 3.8572204
• Molar Refractivity: 106.0488 cm^3
• Polarizability: 41.04479 Å^3
• Polar Surface Area: 74.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds