(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl (2R,5S)-5-(5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate

• ChemBase ID: 171929
• Molecular Formular: C18H25FN2O5S
• Molecular Mass: 400.4649032
• Monoisotopic Mass: 400.14682113
• SMILES: [C@H]1(O[C@@H](CS1)n1cc(c(=O)[nH]c1=O)F)C(=O)O[C@H]1[C@@H](CC[C@H](C1)C)C(C)C
• Canonical SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)[C@H]1SC[C@H](O1)n1cc(F)c(=O)[nH]c1=O)C(C)C
• InChI: InChI=1S/C18H25FN2O5S/c1-9(2)11-5-4-10(3)6-13(11)25-16(23)17-26-14(8-27-17)21-7-12(19)15(22)20-18(21)24/h7,9-11,13-14,17H,4-6,8H2,1-3H3,(H,20,22,24)/t10-,11+,13-,14+,17-/m1/s1
• InChIKey: SSEOQONVFXWSGU-KKVJTYSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl (2R,5S)-5-(5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate
• IUPAC Traditional name: (1R,2S,5R)-2-isopropyl-5-methylcyclohexyl (2R,5S)-5-(5-fluoro-2,4-dioxo-3H-pyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate
• Synonyms: 1-methyl-8-(1-methylethyl)chrysene; 8-Isopropyl-1-methylchrysene

Database IDs

• PubChem SID: 164227839
• PubChem CID: 29982520

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.954075
• Log P: 3.1356292
• Molar Refractivity: 97.2087 cm^3
• Polarizability: 38.279037 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 7.6772547
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1327841

DETAILS

Toronto Research Chemicals - I872290

8-Isopropyl-1-methylchrysene is a dialkylated polycyclic aromatic hydrocarbon with probable carcinogenic activity.