diethyl (1S,2S,6R)-6-hydroxy-6-methyl-4-(4-methylanilino)-2-phenylcyclohex-3-ene-1,3-dicarboxylate

C26H31NO5 — CID 7060146

IUPACdiethyl (1S,2S,6R)-6-hydroxy-6-methyl-4-(4-methylanilino)-2-phenylcyclohex-3-ene-1,3-dicarboxylate
SMILESCCOC(=O)C1=C(Nc2ccc(C)cc2)C[C@@](C)(O)[C@@H](C(=O)OCC)[C@H]1c1ccccc1
InChIInChI=1S/C26H31NO5/c1-5-31-24(28)22-20(27-19-14-12-17(3)13-15-19)16-26(4,30)23(25(29)32-6-2)21(22)18-10-8-7-9-11-18/h7-15,21,23,27,30H,5-6,16H2,1-4H3/t21-,23+,26+/m0/s1
InChIKeyKYSRVHAIFGMNEQ-POGFHVCPSA-N
MW437.54 g/mol
LogP4.34
Rot. Bonds7

About diethyl (1S,2S,6R)-6-hydroxy-6-methyl-4-(4-methylanilino)-2-phenylcyclohex-3-ene-1,3-dicarboxylate

diethyl (1S,2S,6R)-6-hydroxy-6-methyl-4-(4-methylanilino)-2-phenylcyclohex-3-ene-1,3-dicarboxylate (PubChem CID 7060146) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is diethyl (1S,2S,6R)-6-hydroxy-6-methyl-4-(4-methylanilino)-2-phenylcyclohex-3-ene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,2S,6R)-6-hydroxy-6-methyl-4-(4-methylanilino)-2-phenylcyclohex-3-ene-1,3-dicarboxylate
PubChem CID7060146
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Namediethyl (1S,2S,6R)-6-hydroxy-6-methyl-4-(4-methylanilino)-2-phenylcyclohex-3-ene-1,3-dicarboxylate
SMILESCCOC(=O)C1=C(Nc2ccc(C)cc2)C[C@@](C)(O)[C@@H](C(=O)OCC)[C@H]1c1ccccc1
InChIInChI=1S/C26H31NO5/c1-5-31-24(28)22-20(27-19-14-12-17(3)13-15-19)16-26(4,30)23(25(29)32-6-2)21(22)18-10-8-7-9-11-18/h7-15,21,23,27,30H,5-6,16H2,1-4H3/t21-,23+,26+/m0/s1
InChIKeyKYSRVHAIFGMNEQ-POGFHVCPSA-N
XLogP4.34
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze diethyl (1S,2S,6R)-6-hydroxy-6-methyl-4-(4-methylanilino)-2-phenylcyclohex-3-ene-1,3-dicarboxylate with MolForge

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Related Compounds

diethyl (1S,2R,6S)-6-hydroxy-6-methyl-4-(4-methylanilino)-2-phenylcyclohex-3-ene-1,3-dicarboxylate
CID 93012849
diethyl 4-anilino-2-(4-fluorophenyl)-6-hydroxy-6-methylcyclohex-3-ene-1,3-dicarboxylate
CID 4993586
diethyl (1R,2R,6R)-4-anilino-2-(4-fluorophenyl)-6-hydroxy-6-methylcyclohex-3-ene-1,3-dicarboxylate
CID 41000057
diethyl 4-anilino-2-(4-bromophenyl)-6-hydroxy-6-methylcyclohex-3-ene-1,3-dicarboxylate
CID 3752724
diethyl (1S,2S,6R)-4-anilino-6-hydroxy-6-methyl-2-(3-nitrophenyl)cyclohex-3-ene-1,3-dicarboxylate
CID 40962090
diethyl 4-[4-[[2,4-bis(ethoxycarbonyl)-5-hydroxy-5-methyl-3-(4-propan-2-yloxyphenyl)cyclohexen-1-yl]amino]butylamino]-6-hydroxy-6-methyl-2-(4-propan-2-yloxyphenyl)cyclohex-3-ene-1,3-dicarboxylate
CID 171975526
1-[3-acetyl-4-anilino-6-hydroxy-2-(4-methoxyphenyl)-6-methylcyclohex-3-en-1-yl]ethanone
CID 3133179
1-[(1S,2R,6S)-3-acetyl-2-(2-fluorophenyl)-6-hydroxy-6-methyl-4-(4-methylanilino)cyclohex-3-en-1-yl]ethanone
CID 7394456
diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 1083480
1-[3-acetyl-4-(4-bromoanilino)-2-(4-bromophenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone
CID 3927618
ethyl 4-anilino-2,6-bis(4-methylphenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 74392398
ethyl 3,9-dihydroxy-9-methyl-6-oxo-7-phenyl-8,10-dihydro-7H-benzo[c]chromene-8-carboxylate
CID 134836762

Frequently Asked Questions

What is the IUPAC name of diethyl (1S,2S,6R)-6-hydroxy-6-methyl-4-(4-methylanilino)-2-phenylcyclohex-3-ene-1,3-dicarboxylate?
The IUPAC name of diethyl (1S,2S,6R)-6-hydroxy-6-methyl-4-(4-methylanilino)-2-phenylcyclohex-3-ene-1,3-dicarboxylate (CID 7060146) is diethyl (1S,2S,6R)-6-hydroxy-6-methyl-4-(4-methylanilino)-2-phenylcyclohex-3-ene-1,3-dicarboxylate.
What is the SMILES notation for diethyl (1S,2S,6R)-6-hydroxy-6-methyl-4-(4-methylanilino)-2-phenylcyclohex-3-ene-1,3-dicarboxylate?
The canonical SMILES for diethyl (1S,2S,6R)-6-hydroxy-6-methyl-4-(4-methylanilino)-2-phenylcyclohex-3-ene-1,3-dicarboxylate is CCOC(=O)C1=C(Nc2ccc(C)cc2)C[C@@](C)(O)[C@@H](C(=O)OCC)[C@H]1c1ccccc1.
What is the InChIKey of diethyl (1S,2S,6R)-6-hydroxy-6-methyl-4-(4-methylanilino)-2-phenylcyclohex-3-ene-1,3-dicarboxylate?
The InChIKey is KYSRVHAIFGMNEQ-POGFHVCPSA-N. The full InChI is InChI=1S/C26H31NO5/c1-5-31-24(28)22-20(27-19-14-12-17(3)13-15-19)16-26(4,30)23(25(29)32-6-2)21(22)18-10-8-7-9-11-18/h7-15,21,23,27,30H,5-6,16H2,1-4H3/t21-,23+,26+/m0/s1.
What are the key properties of diethyl (1S,2S,6R)-6-hydroxy-6-methyl-4-(4-methylanilino)-2-phenylcyclohex-3-ene-1,3-dicarboxylate?
diethyl (1S,2S,6R)-6-hydroxy-6-methyl-4-(4-methylanilino)-2-phenylcyclohex-3-ene-1,3-dicarboxylate has a molecular weight of 437.54 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,2S,6R)-6-hydroxy-6-methyl-4-(4-methylanilino)-2-phenylcyclohex-3-ene-1,3-dicarboxylate is sourced from PubChem (CID 7060146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).