ethyl (1S,2S,3R,4R,5S)-1-cyano-3-formyl-4-hydroxy-5-methyl-2,5-diphenylcyclohexane-1-carboxylate

C24H25NO4 — CID 24894966

IUPACethyl (1S,2S,3R,4R,5S)-1-cyano-3-formyl-4-hydroxy-5-methyl-2,5-diphenylcyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@]1(C#N)C[C@@](C)(c2ccccc2)[C@H](O)[C@H](C=O)[C@H]1c1ccccc1
InChIInChI=1S/C24H25NO4/c1-3-29-22(28)24(16-25)15-23(2,18-12-8-5-9-13-18)21(27)19(14-26)20(24)17-10-6-4-7-11-17/h4-14,19-21,27H,3,15H2,1-2H3/t19-,20-,21-,23+,24-/m1/s1
InChIKeyGFDOVDXCUVNZIH-AJTZHXEGSA-N
MW391.47 g/mol
LogP3.38
Rot. Bonds5

About ethyl (1S,2S,3R,4R,5S)-1-cyano-3-formyl-4-hydroxy-5-methyl-2,5-diphenylcyclohexane-1-carboxylate

ethyl (1S,2S,3R,4R,5S)-1-cyano-3-formyl-4-hydroxy-5-methyl-2,5-diphenylcyclohexane-1-carboxylate (PubChem CID 24894966) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is ethyl (1S,2S,3R,4R,5S)-1-cyano-3-formyl-4-hydroxy-5-methyl-2,5-diphenylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,3R,4R,5S)-1-cyano-3-formyl-4-hydroxy-5-methyl-2,5-diphenylcyclohexane-1-carboxylate
PubChem CID24894966
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Nameethyl (1S,2S,3R,4R,5S)-1-cyano-3-formyl-4-hydroxy-5-methyl-2,5-diphenylcyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@]1(C#N)C[C@@](C)(c2ccccc2)[C@H](O)[C@H](C=O)[C@H]1c1ccccc1
InChIInChI=1S/C24H25NO4/c1-3-29-22(28)24(16-25)15-23(2,18-12-8-5-9-13-18)21(27)19(14-26)20(24)17-10-6-4-7-11-17/h4-14,19-21,27H,3,15H2,1-2H3/t19-,20-,21-,23+,24-/m1/s1
InChIKeyGFDOVDXCUVNZIH-AJTZHXEGSA-N
XLogP3.38
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl (1R,2S,3R,4R)-1-cyano-3-formyl-4-methyl-2-phenylcyclopentane-1-carboxylate
CID 166439618
ethyl (1R,2S,3R,6R)-1-cyano-3-hydroxy-4-oxo-2,6-diphenylcyclohexane-1-carboxylate
CID 11451340
trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate
CID 23266686
diethyl 3-formyl-2-phenylcyclopentane-1,1-dicarboxylate
CID 72672577
ethyl (2S)-1-cyano-2-phenacylcyclopentane-1-carboxylate
CID 122376682
trans-ethyl (1R,3S)-2,2-dicyano-3-phenylcyclopropane-1-carboxylate
CID 102070916
triethyl 2-cyano-3-phenylcyclopropane-1,1,2-tricarboxylate
CID 12613415
ethyl (1R,2S,3S,4R,6S)-3-benzoyl-1-cyano-4-hydroxy-2,4,6-triphenylcyclohexane-1-carboxylate
CID 124723949
diethyl (2S,3R,4R)-3-benzoyl-2-(4-cyanophenyl)-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate
CID 164677207
ethyl (1S,2R,8aR)-2,4-dicyano-3-oxo-1-phenyl-1,5,6,7,8,8a-hexahydronaphthalene-2-carboxylate
CID 124764074
ethyl 2,3-diphenyloxirane-2-carboxylate
CID 12916722
cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
CID 25137557

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,3R,4R,5S)-1-cyano-3-formyl-4-hydroxy-5-methyl-2,5-diphenylcyclohexane-1-carboxylate?
The IUPAC name of ethyl (1S,2S,3R,4R,5S)-1-cyano-3-formyl-4-hydroxy-5-methyl-2,5-diphenylcyclohexane-1-carboxylate (CID 24894966) is ethyl (1S,2S,3R,4R,5S)-1-cyano-3-formyl-4-hydroxy-5-methyl-2,5-diphenylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2S,3R,4R,5S)-1-cyano-3-formyl-4-hydroxy-5-methyl-2,5-diphenylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl (1S,2S,3R,4R,5S)-1-cyano-3-formyl-4-hydroxy-5-methyl-2,5-diphenylcyclohexane-1-carboxylate is CCOC(=O)[C@@]1(C#N)C[C@@](C)(c2ccccc2)[C@H](O)[C@H](C=O)[C@H]1c1ccccc1.
What is the InChIKey of ethyl (1S,2S,3R,4R,5S)-1-cyano-3-formyl-4-hydroxy-5-methyl-2,5-diphenylcyclohexane-1-carboxylate?
The InChIKey is GFDOVDXCUVNZIH-AJTZHXEGSA-N. The full InChI is InChI=1S/C24H25NO4/c1-3-29-22(28)24(16-25)15-23(2,18-12-8-5-9-13-18)21(27)19(14-26)20(24)17-10-6-4-7-11-17/h4-14,19-21,27H,3,15H2,1-2H3/t19-,20-,21-,23+,24-/m1/s1.
What are the key properties of ethyl (1S,2S,3R,4R,5S)-1-cyano-3-formyl-4-hydroxy-5-methyl-2,5-diphenylcyclohexane-1-carboxylate?
ethyl (1S,2S,3R,4R,5S)-1-cyano-3-formyl-4-hydroxy-5-methyl-2,5-diphenylcyclohexane-1-carboxylate has a molecular weight of 391.47 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,3R,4R,5S)-1-cyano-3-formyl-4-hydroxy-5-methyl-2,5-diphenylcyclohexane-1-carboxylate is sourced from PubChem (CID 24894966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).