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

C19H22O8 — CID 7086945

IUPACdimethyl (1S,2R,3R,4S)-4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCOC(=O)c1ccc([C@H]2[C@H](C(=O)OC)C(=O)C[C@](C)(O)[C@@H]2C(=O)OC)cc1
InChIInChI=1S/C19H22O8/c1-19(24)9-12(20)14(17(22)26-3)13(15(19)18(23)27-4)10-5-7-11(8-6-10)16(21)25-2/h5-8,13-15,24H,9H2,1-4H3/t13-,14+,15-,19-/m0/s1
InChIKeyYYAVVEHWOUBCRK-YGTYGHESSA-N
MW378.38 g/mol
LogP0.86
Rot. Bonds4

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

dimethyl (1S,2R,3R,4S)-4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (PubChem CID 7086945) has the molecular formula C19H22O8 and a molecular weight of 378.38 g/mol. Its IUPAC name is dimethyl (1S,2R,3R,4S)-4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R,3R,4S)-4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
PubChem CID7086945
Molecular FormulaC19H22O8
Molecular Weight378.38 g/mol
Exact Mass378.13
IUPAC Namedimethyl (1S,2R,3R,4S)-4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCOC(=O)c1ccc([C@H]2[C@H](C(=O)OC)C(=O)C[C@](C)(O)[C@@H]2C(=O)OC)cc1
InChIInChI=1S/C19H22O8/c1-19(24)9-12(20)14(17(22)26-3)13(15(19)18(23)27-4)10-5-7-11(8-6-10)16(21)25-2/h5-8,13-15,24H,9H2,1-4H3/t13-,14+,15-,19-/m0/s1
InChIKeyYYAVVEHWOUBCRK-YGTYGHESSA-N
XLogP0.86
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dipropan-2-yl (1S,2R,3S,4S)-4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 51399752
dipropan-2-yl 4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 4527695
ditert-butyl 4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 3834685
dimethyl (1R,2R,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 11877832
dimethyl (1R,2R,3S,4R)-2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 11870067
dimethyl (1S,2S,3S,4S)-2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 99719302
dimethyl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate
CID 99734614
dimethyl (1S,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 42564002
dimethyl (1R,2S,3R,4R)-2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 11870072
dimethyl (1S,2S,3R,4R)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 11871088
dimethyl 4-hydroxy-4-methyl-6-oxo-2-(4-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxylate
CID 3727388
dimethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dicarboxylate
CID 42563978

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2R,3R,4S)-4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The IUPAC name of dimethyl (1S,2R,3R,4S)-4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (CID 7086945) is dimethyl (1S,2R,3R,4S)-4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R,3R,4S)-4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R,3R,4S)-4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is COC(=O)c1ccc([C@H]2[C@H](C(=O)OC)C(=O)C[C@](C)(O)[C@@H]2C(=O)OC)cc1.
What is the InChIKey of dimethyl (1S,2R,3R,4S)-4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The InChIKey is YYAVVEHWOUBCRK-YGTYGHESSA-N. The full InChI is InChI=1S/C19H22O8/c1-19(24)9-12(20)14(17(22)26-3)13(15(19)18(23)27-4)10-5-7-11(8-6-10)16(21)25-2/h5-8,13-15,24H,9H2,1-4H3/t13-,14+,15-,19-/m0/s1.
What are the key properties of dimethyl (1S,2R,3R,4S)-4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
dimethyl (1S,2R,3R,4S)-4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate has a molecular weight of 378.38 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R,3R,4S)-4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 7086945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).