dimethyl (3R,4S,6R)-5,5-dicyano-2-hydroxy-4-(4-methylphenyl)-6-naphthalen-1-ylcyclohexene-1,3-dicarboxylate

C29H24N2O5 — CID 98151221

IUPACdimethyl (3R,4S,6R)-5,5-dicyano-2-hydroxy-4-(4-methylphenyl)-6-naphthalen-1-ylcyclohexene-1,3-dicarboxylate
SMILESCOC(=O)C1=C(O)[C@H](C(=O)OC)[C@@H](c2ccc(C)cc2)C(C#N)(C#N)[C@H]1c1cccc2ccccc12
InChIInChI=1S/C29H24N2O5/c1-17-11-13-19(14-12-17)24-22(27(33)35-2)26(32)23(28(34)36-3)25(29(24,15-30)16-31)21-10-6-8-18-7-4-5-9-20(18)21/h4-14,22,24-25,32H,1-3H3/t22-,24-,25+/m1/s1
InChIKeyGXIZBLKOFGGQGM-GPXOXTDOSA-N
MW480.52 g/mol
LogP4.84
Rot. Bonds4

About dimethyl (3R,4S,6R)-5,5-dicyano-2-hydroxy-4-(4-methylphenyl)-6-naphthalen-1-ylcyclohexene-1,3-dicarboxylate

dimethyl (3R,4S,6R)-5,5-dicyano-2-hydroxy-4-(4-methylphenyl)-6-naphthalen-1-ylcyclohexene-1,3-dicarboxylate (PubChem CID 98151221) has the molecular formula C29H24N2O5 and a molecular weight of 480.52 g/mol. Its IUPAC name is dimethyl (3R,4S,6R)-5,5-dicyano-2-hydroxy-4-(4-methylphenyl)-6-naphthalen-1-ylcyclohexene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3R,4S,6R)-5,5-dicyano-2-hydroxy-4-(4-methylphenyl)-6-naphthalen-1-ylcyclohexene-1,3-dicarboxylate
PubChem CID98151221
Molecular FormulaC29H24N2O5
Molecular Weight480.52 g/mol
Exact Mass480.17
IUPAC Namedimethyl (3R,4S,6R)-5,5-dicyano-2-hydroxy-4-(4-methylphenyl)-6-naphthalen-1-ylcyclohexene-1,3-dicarboxylate
SMILESCOC(=O)C1=C(O)[C@H](C(=O)OC)[C@@H](c2ccc(C)cc2)C(C#N)(C#N)[C@H]1c1cccc2ccccc12
InChIInChI=1S/C29H24N2O5/c1-17-11-13-19(14-12-17)24-22(27(33)35-2)26(32)23(28(34)36-3)25(29(24,15-30)16-31)21-10-6-8-18-7-4-5-9-20(18)21/h4-14,22,24-25,32H,1-3H3/t22-,24-,25+/m1/s1
InChIKeyGXIZBLKOFGGQGM-GPXOXTDOSA-N
XLogP4.84
TPSA120.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl (3R,4S,6R)-5,5-dicyano-4-(4-ethoxyphenyl)-2-hydroxy-6-(4-methylphenyl)cyclohexene-1,3-dicarboxylate
CID 98151217
dimethyl (3R,4R,6R)-5,5-dicyano-4-(4-fluorophenyl)-2-hydroxy-6-phenylcyclohexene-1,3-dicarboxylate
CID 100883085
dimethyl (3S,4S,6S)-5,5-dicyano-6-(4-cyanophenyl)-4-(2-fluorophenyl)-2-hydroxycyclohexene-1,3-dicarboxylate
CID 98151234
dimethyl (3S,4S,6R)-5,5-dicyano-6-(4-cyanophenyl)-4-(4-ethoxyphenyl)-2-hydroxycyclohexene-1,3-dicarboxylate
CID 98151236
trimethyl 12-cyano-10-hydroxytricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraene-9,11,12-tricarboxylate
CID 71676552
dimethyl 5,5-dicyano-4-(4-fluorophenyl)-6-(4-methylphenyl)-2-oxocyclohexane-1,3-dicarboxylate
CID 75662854
ethyl 4,4-dicyano-5-naphthalen-1-ylcyclopentene-1-carboxylate
CID 101382998
methyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-naphthalen-1-ylaziridine-2-carboxylate
CID 101217309
methyl (4R)-6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 793251
methyl (2R,3R,5S)-4,4-dicyano-5-(4-methylphenyl)-3-pyridin-3-ylpyrrolidine-2-carboxylate
CID 135026537
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
cis-methyl (1S,2S)-1-methyl-2-naphthalen-1-ylcyclopropane-1-carboxylate
CID 11184053

Frequently Asked Questions

What is the IUPAC name of dimethyl (3R,4S,6R)-5,5-dicyano-2-hydroxy-4-(4-methylphenyl)-6-naphthalen-1-ylcyclohexene-1,3-dicarboxylate?
The IUPAC name of dimethyl (3R,4S,6R)-5,5-dicyano-2-hydroxy-4-(4-methylphenyl)-6-naphthalen-1-ylcyclohexene-1,3-dicarboxylate (CID 98151221) is dimethyl (3R,4S,6R)-5,5-dicyano-2-hydroxy-4-(4-methylphenyl)-6-naphthalen-1-ylcyclohexene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl (3R,4S,6R)-5,5-dicyano-2-hydroxy-4-(4-methylphenyl)-6-naphthalen-1-ylcyclohexene-1,3-dicarboxylate?
The canonical SMILES for dimethyl (3R,4S,6R)-5,5-dicyano-2-hydroxy-4-(4-methylphenyl)-6-naphthalen-1-ylcyclohexene-1,3-dicarboxylate is COC(=O)C1=C(O)[C@H](C(=O)OC)[C@@H](c2ccc(C)cc2)C(C#N)(C#N)[C@H]1c1cccc2ccccc12.
What is the InChIKey of dimethyl (3R,4S,6R)-5,5-dicyano-2-hydroxy-4-(4-methylphenyl)-6-naphthalen-1-ylcyclohexene-1,3-dicarboxylate?
The InChIKey is GXIZBLKOFGGQGM-GPXOXTDOSA-N. The full InChI is InChI=1S/C29H24N2O5/c1-17-11-13-19(14-12-17)24-22(27(33)35-2)26(32)23(28(34)36-3)25(29(24,15-30)16-31)21-10-6-8-18-7-4-5-9-20(18)21/h4-14,22,24-25,32H,1-3H3/t22-,24-,25+/m1/s1.
What are the key properties of dimethyl (3R,4S,6R)-5,5-dicyano-2-hydroxy-4-(4-methylphenyl)-6-naphthalen-1-ylcyclohexene-1,3-dicarboxylate?
dimethyl (3R,4S,6R)-5,5-dicyano-2-hydroxy-4-(4-methylphenyl)-6-naphthalen-1-ylcyclohexene-1,3-dicarboxylate has a molecular weight of 480.52 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R,4S,6R)-5,5-dicyano-2-hydroxy-4-(4-methylphenyl)-6-naphthalen-1-ylcyclohexene-1,3-dicarboxylate is sourced from PubChem (CID 98151221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).