bis(2-methoxyethyl) (1S,2R,3S,4R)-2-(4-fluoro-3-phenoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

C27H31FO9 — CID 51506334

IUPACbis(2-methoxyethyl) (1S,2R,3S,4R)-2-(4-fluoro-3-phenoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCOCCOC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OCCOC)[C@H]1c1ccc(F)c(Oc2ccccc2)c1
InChIInChI=1S/C27H31FO9/c1-27(32)16-20(29)23(25(30)35-13-11-33-2)22(24(27)26(31)36-14-12-34-3)17-9-10-19(28)21(15-17)37-18-7-5-4-6-8-18/h4-10,15,22-24,32H,11-14,16H2,1-3H3/t22-,23+,24+,27+/m0/s1
InChIKeyCFVOTOSUBYRPIK-ZOJNDGCKSA-N
MW518.53 g/mol
LogP3.04
Rot. Bonds11

About bis(2-methoxyethyl) (1S,2R,3S,4R)-2-(4-fluoro-3-phenoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

bis(2-methoxyethyl) (1S,2R,3S,4R)-2-(4-fluoro-3-phenoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (PubChem CID 51506334) has the molecular formula C27H31FO9 and a molecular weight of 518.53 g/mol. Its IUPAC name is bis(2-methoxyethyl) (1S,2R,3S,4R)-2-(4-fluoro-3-phenoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(2-methoxyethyl) (1S,2R,3S,4R)-2-(4-fluoro-3-phenoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
PubChem CID51506334
Molecular FormulaC27H31FO9
Molecular Weight518.53 g/mol
Exact Mass518.20
IUPAC Namebis(2-methoxyethyl) (1S,2R,3S,4R)-2-(4-fluoro-3-phenoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCOCCOC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OCCOC)[C@H]1c1ccc(F)c(Oc2ccccc2)c1
InChIInChI=1S/C27H31FO9/c1-27(32)16-20(29)23(25(30)35-13-11-33-2)22(24(27)26(31)36-14-12-34-3)17-9-10-19(28)21(15-17)37-18-7-5-4-6-8-18/h4-10,15,22-24,32H,11-14,16H2,1-3H3/t22-,23+,24+,27+/m0/s1
InChIKeyCFVOTOSUBYRPIK-ZOJNDGCKSA-N
XLogP3.04
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.53
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

bis(2-methoxyethyl) 2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 3657598
dibenzyl (1R,2R,3R,4R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 98260469
diethyl (1R,2R,3S,4S)-4-hydroxy-2-(3-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7098752
diethyl (1S,2R,3S,4S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7079497
bis(prop-2-enyl) 4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 3481681
bis(2-methylpropyl) (1S,2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 25426323
diethyl (1S,2S,3S,4S)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7073281
bis(prop-2-enyl) (1R,2R,3S,4R)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 11878639
diethyl (1S,2S,3R,4S)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 42560003
dibenzyl 4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 3994100
dibenzyl (1S,2R,3R,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 11947427
diethyl (1R,2R,3S,4S)-2-(3-bromo-4-methoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7097051

Frequently Asked Questions

What is the IUPAC name of bis(2-methoxyethyl) (1S,2R,3S,4R)-2-(4-fluoro-3-phenoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The IUPAC name of bis(2-methoxyethyl) (1S,2R,3S,4R)-2-(4-fluoro-3-phenoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (CID 51506334) is bis(2-methoxyethyl) (1S,2R,3S,4R)-2-(4-fluoro-3-phenoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for bis(2-methoxyethyl) (1S,2R,3S,4R)-2-(4-fluoro-3-phenoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for bis(2-methoxyethyl) (1S,2R,3S,4R)-2-(4-fluoro-3-phenoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is COCCOC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OCCOC)[C@H]1c1ccc(F)c(Oc2ccccc2)c1.
What is the InChIKey of bis(2-methoxyethyl) (1S,2R,3S,4R)-2-(4-fluoro-3-phenoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The InChIKey is CFVOTOSUBYRPIK-ZOJNDGCKSA-N. The full InChI is InChI=1S/C27H31FO9/c1-27(32)16-20(29)23(25(30)35-13-11-33-2)22(24(27)26(31)36-14-12-34-3)17-9-10-19(28)21(15-17)37-18-7-5-4-6-8-18/h4-10,15,22-24,32H,11-14,16H2,1-3H3/t22-,23+,24+,27+/m0/s1.
What are the key properties of bis(2-methoxyethyl) (1S,2R,3S,4R)-2-(4-fluoro-3-phenoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
bis(2-methoxyethyl) (1S,2R,3S,4R)-2-(4-fluoro-3-phenoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate has a molecular weight of 518.53 g/mol, XLogP of 3.04, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methoxyethyl) (1S,2R,3S,4R)-2-(4-fluoro-3-phenoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 51506334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).