bis(2-methylpropyl) (1R,2R,3S,4S)-2-(3-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

C23H31FO6 — CID 7408058

IUPACbis(2-methylpropyl) (1R,2R,3S,4S)-2-(3-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCC(C)COC(=O)[C@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC(C)C)[C@H]1c1cccc(F)c1
InChIInChI=1S/C23H31FO6/c1-13(2)11-29-21(26)19-17(25)10-23(5,28)20(22(27)30-12-14(3)4)18(19)15-7-6-8-16(24)9-15/h6-9,13-14,18-20,28H,10-12H2,1-5H3/t18-,19-,20+,23-/m0/s1
InChIKeyMOBZJTQVGSXGLX-GJPOJAMWSA-N
MW422.49 g/mol
LogP3.26
Rot. Bonds7

About bis(2-methylpropyl) (1R,2R,3S,4S)-2-(3-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

bis(2-methylpropyl) (1R,2R,3S,4S)-2-(3-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (PubChem CID 7408058) has the molecular formula C23H31FO6 and a molecular weight of 422.49 g/mol. Its IUPAC name is bis(2-methylpropyl) (1R,2R,3S,4S)-2-(3-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylpropyl) (1R,2R,3S,4S)-2-(3-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
PubChem CID7408058
Molecular FormulaC23H31FO6
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Namebis(2-methylpropyl) (1R,2R,3S,4S)-2-(3-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCC(C)COC(=O)[C@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC(C)C)[C@H]1c1cccc(F)c1
InChIInChI=1S/C23H31FO6/c1-13(2)11-29-21(26)19-17(25)10-23(5,28)20(22(27)30-12-14(3)4)18(19)15-7-6-8-16(24)9-15/h6-9,13-14,18-20,28H,10-12H2,1-5H3/t18-,19-,20+,23-/m0/s1
InChIKeyMOBZJTQVGSXGLX-GJPOJAMWSA-N
XLogP3.26
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) (1R,2R,3S,4S)-2-(3-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The IUPAC name of bis(2-methylpropyl) (1R,2R,3S,4S)-2-(3-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (CID 7408058) is bis(2-methylpropyl) (1R,2R,3S,4S)-2-(3-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for bis(2-methylpropyl) (1R,2R,3S,4S)-2-(3-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for bis(2-methylpropyl) (1R,2R,3S,4S)-2-(3-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is CC(C)COC(=O)[C@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC(C)C)[C@H]1c1cccc(F)c1.
What is the InChIKey of bis(2-methylpropyl) (1R,2R,3S,4S)-2-(3-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The InChIKey is MOBZJTQVGSXGLX-GJPOJAMWSA-N. The full InChI is InChI=1S/C23H31FO6/c1-13(2)11-29-21(26)19-17(25)10-23(5,28)20(22(27)30-12-14(3)4)18(19)15-7-6-8-16(24)9-15/h6-9,13-14,18-20,28H,10-12H2,1-5H3/t18-,19-,20+,23-/m0/s1.
What are the key properties of bis(2-methylpropyl) (1R,2R,3S,4S)-2-(3-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
bis(2-methylpropyl) (1R,2R,3S,4S)-2-(3-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate has a molecular weight of 422.49 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) (1R,2R,3S,4S)-2-(3-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 7408058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).