dimethyl (1S,2R)-4-hydroxy-6-methyl-2-(3-nitrophenyl)cyclohexa-3,5-diene-1,3-dicarboxylate

C17H17NO7 — CID 54683855

IUPACdimethyl (1S,2R)-4-hydroxy-6-methyl-2-(3-nitrophenyl)cyclohexa-3,5-diene-1,3-dicarboxylate
SMILESCOC(=O)C1=C(O)C=C(C)[C@@H](C(=O)OC)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H17NO7/c1-9-7-12(19)15(17(21)25-3)14(13(9)16(20)24-2)10-5-4-6-11(8-10)18(22)23/h4-8,13-14,19H,1-3H3/t13-,14+/m1/s1
InChIKeyXSXNONUNQDBWKL-KGLIPLIRSA-N
MW347.32 g/mol
LogP2.41
Rot. Bonds4

About dimethyl (1S,2R)-4-hydroxy-6-methyl-2-(3-nitrophenyl)cyclohexa-3,5-diene-1,3-dicarboxylate

dimethyl (1S,2R)-4-hydroxy-6-methyl-2-(3-nitrophenyl)cyclohexa-3,5-diene-1,3-dicarboxylate (PubChem CID 54683855) has the molecular formula C17H17NO7 and a molecular weight of 347.32 g/mol. Its IUPAC name is dimethyl (1S,2R)-4-hydroxy-6-methyl-2-(3-nitrophenyl)cyclohexa-3,5-diene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R)-4-hydroxy-6-methyl-2-(3-nitrophenyl)cyclohexa-3,5-diene-1,3-dicarboxylate
PubChem CID54683855
Molecular FormulaC17H17NO7
Molecular Weight347.32 g/mol
Exact Mass347.10
IUPAC Namedimethyl (1S,2R)-4-hydroxy-6-methyl-2-(3-nitrophenyl)cyclohexa-3,5-diene-1,3-dicarboxylate
SMILESCOC(=O)C1=C(O)C=C(C)[C@@H](C(=O)OC)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H17NO7/c1-9-7-12(19)15(17(21)25-3)14(13(9)16(20)24-2)10-5-4-6-11(8-10)18(22)23/h4-8,13-14,19H,1-3H3/t13-,14+/m1/s1
InChIKeyXSXNONUNQDBWKL-KGLIPLIRSA-N
XLogP2.41
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 6-carbamoyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57141825
3-O-methyl 5-O-propyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57080104
5-O-ethyl 3-O-methyl 6-(chloromethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54405061
5-O-[3-(4-hydroxyphenyl)propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54243081
2-[[3-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]-2-phenylacetic acid
CID 54101820
5-O-ethyl 3-O-methyl 2-methyl-6-(methylsulfanylmethyl)-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54066960
5-O-[2-(2-aminoethoxy)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54324266
methyl 5-[3-[benzyl(methyl)amino]propanoyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate
CID 91025167
5-O-(3,3-diphenylpropyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 91937167
dimethyl 1-methyl-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate
CID 15033949
5-O-[(3,4-dimethoxyphenyl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54250444
methyl 2-amino-4-methyl-6-(3-nitrophenyl)-6H-1,3-thiazine-5-carboxylate
CID 72725481

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2R)-4-hydroxy-6-methyl-2-(3-nitrophenyl)cyclohexa-3,5-diene-1,3-dicarboxylate?
The IUPAC name of dimethyl (1S,2R)-4-hydroxy-6-methyl-2-(3-nitrophenyl)cyclohexa-3,5-diene-1,3-dicarboxylate (CID 54683855) is dimethyl (1S,2R)-4-hydroxy-6-methyl-2-(3-nitrophenyl)cyclohexa-3,5-diene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R)-4-hydroxy-6-methyl-2-(3-nitrophenyl)cyclohexa-3,5-diene-1,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R)-4-hydroxy-6-methyl-2-(3-nitrophenyl)cyclohexa-3,5-diene-1,3-dicarboxylate is COC(=O)C1=C(O)C=C(C)[C@@H](C(=O)OC)[C@@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of dimethyl (1S,2R)-4-hydroxy-6-methyl-2-(3-nitrophenyl)cyclohexa-3,5-diene-1,3-dicarboxylate?
The InChIKey is XSXNONUNQDBWKL-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H17NO7/c1-9-7-12(19)15(17(21)25-3)14(13(9)16(20)24-2)10-5-4-6-11(8-10)18(22)23/h4-8,13-14,19H,1-3H3/t13-,14+/m1/s1.
What are the key properties of dimethyl (1S,2R)-4-hydroxy-6-methyl-2-(3-nitrophenyl)cyclohexa-3,5-diene-1,3-dicarboxylate?
dimethyl (1S,2R)-4-hydroxy-6-methyl-2-(3-nitrophenyl)cyclohexa-3,5-diene-1,3-dicarboxylate has a molecular weight of 347.32 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R)-4-hydroxy-6-methyl-2-(3-nitrophenyl)cyclohexa-3,5-diene-1,3-dicarboxylate is sourced from PubChem (CID 54683855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).