(2S,3R,4S,6R)-3-benzoyl-4-hydroxy-2,4,6-triphenylcyclohexane-1,1-dicarbonitrile

C33H26N2O2 — CID 139069447

IUPAC(2S,3R,4S,6R)-3-benzoyl-4-hydroxy-2,4,6-triphenylcyclohexane-1,1-dicarbonitrile
SMILESN#CC1(C#N)[C@@H](c2ccccc2)C[C@@](O)(c2ccccc2)[C@H](C(=O)c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C33H26N2O2/c34-22-32(23-35)28(24-13-5-1-6-14-24)21-33(37,27-19-11-4-12-20-27)30(29(32)25-15-7-2-8-16-25)31(36)26-17-9-3-10-18-26/h1-20,28-30,37H,21H2/t28-,29-,30+,33-/m1/s1
InChIKeyOMTITVJCPGGEFQ-LFQASTLSSA-N
MW482.58 g/mol
LogP6.38
Rot. Bonds5

About (2S,3R,4S,6R)-3-benzoyl-4-hydroxy-2,4,6-triphenylcyclohexane-1,1-dicarbonitrile

(2S,3R,4S,6R)-3-benzoyl-4-hydroxy-2,4,6-triphenylcyclohexane-1,1-dicarbonitrile (PubChem CID 139069447) has the molecular formula C33H26N2O2 and a molecular weight of 482.58 g/mol. Its IUPAC name is (2S,3R,4S,6R)-3-benzoyl-4-hydroxy-2,4,6-triphenylcyclohexane-1,1-dicarbonitrile.

Molecular Properties

Compound Name(2S,3R,4S,6R)-3-benzoyl-4-hydroxy-2,4,6-triphenylcyclohexane-1,1-dicarbonitrile
PubChem CID139069447
Molecular FormulaC33H26N2O2
Molecular Weight482.58 g/mol
Exact Mass482.20
IUPAC Name(2S,3R,4S,6R)-3-benzoyl-4-hydroxy-2,4,6-triphenylcyclohexane-1,1-dicarbonitrile
SMILESN#CC1(C#N)[C@@H](c2ccccc2)C[C@@](O)(c2ccccc2)[C@H](C(=O)c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C33H26N2O2/c34-22-32(23-35)28(24-13-5-1-6-14-24)21-33(37,27-19-11-4-12-20-27)30(29(32)25-15-7-2-8-16-25)31(36)26-17-9-3-10-18-26/h1-20,28-30,37H,21H2/t28-,29-,30+,33-/m1/s1
InChIKeyOMTITVJCPGGEFQ-LFQASTLSSA-N
XLogP6.38
TPSA84.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3R,4S,6R)-3-benzoyl-4-hydroxy-2,4,6-triphenylcyclohexane-1,1-dicarbonitrile with MolForge

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Related Compounds

(2S,3R,4R,6S)-3-benzoyl-2,6-bis(4-fluorophenyl)-4-hydroxy-4-phenylcyclohexane-1,1-dicarbonitrile
CID 95167400
(2S,3S,4S,6S)-3-benzoyl-4-hydroxy-2,6-bis(4-methylphenyl)-4-phenylcyclohexane-1,1-dicarbonitrile
CID 26475608
(2S,3R,4R,6S)-3-benzoyl-4-hydroxy-2,6-bis(4-methylphenyl)-4-phenylcyclohexane-1,1-dicarbonitrile
CID 100884599
(2S,3R,4S,6R)-3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-4-hydroxy-2,6-diphenylcyclohexane-1,1-dicarbonitrile
CID 139086712
ethyl (1R,2S,3S,4R,6S)-3-benzoyl-1-cyano-4-hydroxy-2,4,6-triphenylcyclohexane-1-carboxylate
CID 124723949
ethyl (1R,2S,3R,4R,6S)-3-(4-chlorobenzoyl)-4-(4-chlorophenyl)-1-cyano-4-hydroxy-2,6-diphenylcyclohexane-1-carboxylate
CID 124764612
cis-(2R,3R)-2-benzoyl-3-(4-bromophenyl)cyclopropane-1,1-dicarbonitrile
CID 11405427
4-[5-cyano-5-ethoxycarbonyl-2-hydroxy-2-[4-[hydroxy(oxido)azaniumyl]phenyl]-4,6-diphenylcyclohexanecarbonyl]-N-hydroxybenzeneamine oxide
CID 21142478
(2S,3R,4R,6S)-4-hydroxy-2,6-diphenyl-3-(2,2,2-trifluoroacetyl)-4-(trifluoromethyl)cyclohexane-1,1-dicarbonitrile
CID 124833525
ethyl (1R,2S,3R,4R,6S)-3-benzoyl-1-cyano-2,6-bis(3,4-dichlorophenyl)-4-hydroxy-4-phenylcyclohexane-1-carboxylate
CID 7271922
cis-(2R,3R)-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1,1-dicarbonitrile
CID 11449929
[(1S,2R,4S,5R)-4,5-bis(4-chlorophenyl)-2-hydroxy-2-phenylcyclopentyl]-phenylmethanone
CID 11827032

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,6R)-3-benzoyl-4-hydroxy-2,4,6-triphenylcyclohexane-1,1-dicarbonitrile?
The IUPAC name of (2S,3R,4S,6R)-3-benzoyl-4-hydroxy-2,4,6-triphenylcyclohexane-1,1-dicarbonitrile (CID 139069447) is (2S,3R,4S,6R)-3-benzoyl-4-hydroxy-2,4,6-triphenylcyclohexane-1,1-dicarbonitrile.
What is the SMILES notation for (2S,3R,4S,6R)-3-benzoyl-4-hydroxy-2,4,6-triphenylcyclohexane-1,1-dicarbonitrile?
The canonical SMILES for (2S,3R,4S,6R)-3-benzoyl-4-hydroxy-2,4,6-triphenylcyclohexane-1,1-dicarbonitrile is N#CC1(C#N)[C@@H](c2ccccc2)C[C@@](O)(c2ccccc2)[C@H](C(=O)c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of (2S,3R,4S,6R)-3-benzoyl-4-hydroxy-2,4,6-triphenylcyclohexane-1,1-dicarbonitrile?
The InChIKey is OMTITVJCPGGEFQ-LFQASTLSSA-N. The full InChI is InChI=1S/C33H26N2O2/c34-22-32(23-35)28(24-13-5-1-6-14-24)21-33(37,27-19-11-4-12-20-27)30(29(32)25-15-7-2-8-16-25)31(36)26-17-9-3-10-18-26/h1-20,28-30,37H,21H2/t28-,29-,30+,33-/m1/s1.
What are the key properties of (2S,3R,4S,6R)-3-benzoyl-4-hydroxy-2,4,6-triphenylcyclohexane-1,1-dicarbonitrile?
(2S,3R,4S,6R)-3-benzoyl-4-hydroxy-2,4,6-triphenylcyclohexane-1,1-dicarbonitrile has a molecular weight of 482.58 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,6R)-3-benzoyl-4-hydroxy-2,4,6-triphenylcyclohexane-1,1-dicarbonitrile is sourced from PubChem (CID 139069447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).