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

C17H19FO6 — CID 42564020

IUPACdimethyl (1R,2S,3S,4S)-2-(2-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OC)[C@@H]1c1ccccc1F
InChIInChI=1S/C17H19FO6/c1-17(22)8-11(19)13(15(20)23-2)12(14(17)16(21)24-3)9-6-4-5-7-10(9)18/h4-7,12-14,22H,8H2,1-3H3/t12-,13+,14-,17+/m1/s1
InChIKeyGXGFXPWIXGOCLF-OEUWWYETSA-N
MW338.33 g/mol
LogP1.21
Rot. Bonds3

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

dimethyl (1R,2S,3S,4S)-2-(2-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (PubChem CID 42564020) has the molecular formula C17H19FO6 and a molecular weight of 338.33 g/mol. Its IUPAC name is dimethyl (1R,2S,3S,4S)-2-(2-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2S,3S,4S)-2-(2-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
PubChem CID42564020
Molecular FormulaC17H19FO6
Molecular Weight338.33 g/mol
Exact Mass338.12
IUPAC Namedimethyl (1R,2S,3S,4S)-2-(2-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OC)[C@@H]1c1ccccc1F
InChIInChI=1S/C17H19FO6/c1-17(22)8-11(19)13(15(20)23-2)12(14(17)16(21)24-3)9-6-4-5-7-10(9)18/h4-7,12-14,22H,8H2,1-3H3/t12-,13+,14-,17+/m1/s1
InChIKeyGXGFXPWIXGOCLF-OEUWWYETSA-N
XLogP1.21
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 51.21
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 dimethyl (1R,2S,3S,4S)-2-(2-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The IUPAC name of dimethyl (1R,2S,3S,4S)-2-(2-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (CID 42564020) is dimethyl (1R,2S,3S,4S)-2-(2-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2S,3S,4S)-2-(2-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for dimethyl (1R,2S,3S,4S)-2-(2-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is COC(=O)[C@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OC)[C@@H]1c1ccccc1F.
What is the InChIKey of dimethyl (1R,2S,3S,4S)-2-(2-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The InChIKey is GXGFXPWIXGOCLF-OEUWWYETSA-N. The full InChI is InChI=1S/C17H19FO6/c1-17(22)8-11(19)13(15(20)23-2)12(14(17)16(21)24-3)9-6-4-5-7-10(9)18/h4-7,12-14,22H,8H2,1-3H3/t12-,13+,14-,17+/m1/s1.
What are the key properties of dimethyl (1R,2S,3S,4S)-2-(2-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
dimethyl (1R,2S,3S,4S)-2-(2-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate has a molecular weight of 338.33 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2S,3S,4S)-2-(2-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 42564020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).