(1S,5R,13R,14S,17R)-8-iodo-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene-10,14-diol

• ChemBase ID: 125160
• Molecular Formular: C17H18INO3
• Molecular Mass: 411.23419
• Monoisotopic Mass: 411.03314144
• SMILES: O[C@H]1C=C[C@H]2[C@H]3Cc4c5c(O[C@@H]1[C@@]25CCN3C)c(O)cc4I
• Canonical SMILES: O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)c(cc1O)I
• InChI: InChI=1S/C17H18INO3/c1-19-5-4-17-9-2-3-12(20)16(17)22-15-13(21)7-10(18)8(14(15)17)6-11(9)19/h2-3,7,9,11-12,16,20-21H,4-6H2,1H3/t9-,11+,12-,16-,17-/m0/s1
• InChIKey: YFXOJQFZAJTGHD-GLWLLPOHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R,13R,14S,17R)-8-iodo-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7(18),8,10,15-tetraene-10,14-diol
• IUPAC Traditional name: 1-iodomorphine
• Synonyms: (5α,6α)-7,8-Didehydro-4,5-epoxy-1-iodo-17-methyl-morphinan-3,6-diol; 1-Iodomorphine

Database IDs

• CAS Number: 64739-76-0
• PubChem SID: 162219510
• PubChem CID: 10993301
• Chemspider ID: 9168496
• Wikipedia Title: 1-Iodomorphine

CALCULATED PROPERTIES

• Acid pKa: 9.597792
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.15096855
• LogD (pH = 7.4): 1.5759114
• Log P: 1.9970326
• Molar Refractivity: 93.4849 cm^3
• Polarizability: 35.84436 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true