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

C23H31NO8 — CID 51667001

IUPACbis(2-methylpropyl) (1R,2R,3S,4S)-4-hydroxy-4-methyl-2-(3-nitrophenyl)-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([N+](=O)[O-])c1
InChIInChI=1S/C23H31NO8/c1-13(2)11-31-21(26)19-17(25)10-23(5,28)20(22(27)32-12-14(3)4)18(19)15-7-6-8-16(9-15)24(29)30/h6-9,13-14,18-20,28H,10-12H2,1-5H3/t18-,19-,20+,23-/m0/s1
InChIKeyYAOJLVKSVMJFBW-GJPOJAMWSA-N
MW449.50 g/mol
LogP3.03
Rot. Bonds8

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

bis(2-methylpropyl) (1R,2R,3S,4S)-4-hydroxy-4-methyl-2-(3-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxylate (PubChem CID 51667001) has the molecular formula C23H31NO8 and a molecular weight of 449.50 g/mol. Its IUPAC name is bis(2-methylpropyl) (1R,2R,3S,4S)-4-hydroxy-4-methyl-2-(3-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylpropyl) (1R,2R,3S,4S)-4-hydroxy-4-methyl-2-(3-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxylate
PubChem CID51667001
Molecular FormulaC23H31NO8
Molecular Weight449.50 g/mol
Exact Mass449.20
IUPAC Namebis(2-methylpropyl) (1R,2R,3S,4S)-4-hydroxy-4-methyl-2-(3-nitrophenyl)-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([N+](=O)[O-])c1
InChIInChI=1S/C23H31NO8/c1-13(2)11-31-21(26)19-17(25)10-23(5,28)20(22(27)32-12-14(3)4)18(19)15-7-6-8-16(9-15)24(29)30/h6-9,13-14,18-20,28H,10-12H2,1-5H3/t18-,19-,20+,23-/m0/s1
InChIKeyYAOJLVKSVMJFBW-GJPOJAMWSA-N
XLogP3.03
TPSA133.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis(2-methylpropyl) (1R,2S,3R,4R)-4-hydroxy-4-methyl-2-(4-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 98345665
dipropan-2-yl (1S,2S,3R,4S)-4-hydroxy-4-methyl-2-(3-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 42562699
bis(2-methylpropyl) (1R,2R,3S,4S)-2-(3-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7408058
bis(2-methylpropyl) (1S,2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 25426323
bis(2-methylpropyl) (1R,2S,3S,4S)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7107048
bis(2-methylpropyl) (1S,2S,3R,4R)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 98345692
(2S,3S,4S,5S)-2,4-diacetyl-5-hydroxy-5-methyl-3-(3-nitrophenyl)cyclohexan-1-one
CID 93144630
(1S,2R,3S,4S)-4-hydroxy-1-N,3-N,4-trimethyl-2-(3-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxamide
CID 93234677
bis(2-methylpropyl) (1S,2S,3R,4S)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 124720699
bis(2-methylpropyl) 2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 3823692
diethyl (1R,2R,3S,4S)-4-hydroxy-2-(3-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7098752
bis(prop-2-enyl) 4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 3481681

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) (1R,2R,3S,4S)-4-hydroxy-4-methyl-2-(3-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxylate?
The IUPAC name of bis(2-methylpropyl) (1R,2R,3S,4S)-4-hydroxy-4-methyl-2-(3-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxylate (CID 51667001) is bis(2-methylpropyl) (1R,2R,3S,4S)-4-hydroxy-4-methyl-2-(3-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for bis(2-methylpropyl) (1R,2R,3S,4S)-4-hydroxy-4-methyl-2-(3-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for bis(2-methylpropyl) (1R,2R,3S,4S)-4-hydroxy-4-methyl-2-(3-nitrophenyl)-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([N+](=O)[O-])c1.
What is the InChIKey of bis(2-methylpropyl) (1R,2R,3S,4S)-4-hydroxy-4-methyl-2-(3-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxylate?
The InChIKey is YAOJLVKSVMJFBW-GJPOJAMWSA-N. The full InChI is InChI=1S/C23H31NO8/c1-13(2)11-31-21(26)19-17(25)10-23(5,28)20(22(27)32-12-14(3)4)18(19)15-7-6-8-16(9-15)24(29)30/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)-4-hydroxy-4-methyl-2-(3-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxylate?
bis(2-methylpropyl) (1R,2R,3S,4S)-4-hydroxy-4-methyl-2-(3-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxylate has a molecular weight of 449.50 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) (1R,2R,3S,4S)-4-hydroxy-4-methyl-2-(3-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 51667001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).