8-methoxy-13-methyl-4,6,11-trioxa-13-aza-12-boratricyclo[7.6.0.03,7]pentadeca-1,3(7),8-trien-12-ol

• ChemBase ID: 219985
• Molecular Formular: C12H16BNO5
• Molecular Mass: 265.07014
• Monoisotopic Mass: 265.11215302
• SMILES: B1(N(CCc2c(c(c3c(c2)OCO3)OC)CO1)C)O
• Canonical SMILES: COc1c2COB(O)N(CCc2cc2c1OCO2)C
• InChI: InChI=1S/C12H16BNO5/c1-14-4-3-8-5-10-12(18-7-17-10)11(16-2)9(8)6-19-13(14)15/h5,15H,3-4,6-7H2,1-2H3
• InChIKey: SFGKEIXEXLYJDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-13-methyl-4,6,11-trioxa-13-aza-12-boratricyclo[7.6.0.0^3,^7]pentadeca-1,3(7),8-trien-12-ol
• IUPAC Traditional name: 8-methoxy-13-methyl-4,6,11-trioxa-13-aza-12-boratricyclo[7.6.0.0^3,^7]pentadeca-1,3(7),8-trien-12-ol

Database IDs

• PubChem SID: 164275895
• PubChem CID: 17571850

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2148627
• LogD (pH = 7.4): 0.39243075
• Log P: 1.7336
• Molar Refractivity: 63.6572 cm^3
• Polarizability: 26.729254 Å^3
• Polar Surface Area: 60.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds