1-[(1S,5R,13R,14S,17R)-14-hydroxy-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7,9,11(18),15-tetraen-14-yl]ethan-1-one

• ChemBase ID: 815952
• Molecular Formular: C20H23NO4
• Molecular Mass: 341.40092
• Monoisotopic Mass: 341.16270822
• SMILES: COc1ccc2C[C@@H]3[C@@H]4C=C[C@](O)([C@@H]5Oc1c2[C@]45CCN3C)C(=O)C
• Canonical SMILES: COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@]1(O)C(=O)C)C
• InChI: InChI=1S/C20H23NO4/c1-11(22)20(23)7-6-13-14-10-12-4-5-15(24-3)17-16(12)19(13,18(20)25-17)8-9-21(14)2/h4-7,13-14,18,23H,8-10H2,1-3H3/t13-,14+,18+,19-,20+/m0/s1
• InChIKey: YNOZGOFZPAFTSR-VCCNMJPESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R,13R,14S,17R)-14-hydroxy-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7,9,11(18),15-tetraen-14-yl]ethan-1-one
• IUPAC Traditional name: 6-monoacetylcodeine
• Synonyms: 6-ACETYLCODEINE

Database IDs

• CAS Number: 6703-27-1

CALCULATED PROPERTIES

• Acid pKa: 11.719854
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4497881
• LogD (pH = 7.4): 0.31000695
• Log P: 1.3787073
• Molar Refractivity: 94.2802 cm^3
• Polarizability: 36.45141 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%