(2S,3S,4S,6S)-3-benzoyl-4-hydroxy-2,6-bis(4-methylphenyl)-4-phenylcyclohexane-1,1-dicarbonitrile

C35H30N2O2 — CID 26475608

IUPAC(2S,3S,4S,6S)-3-benzoyl-4-hydroxy-2,6-bis(4-methylphenyl)-4-phenylcyclohexane-1,1-dicarbonitrile
SMILESCc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)[C@](O)(c3ccccc3)C[C@@H](c3ccc(C)cc3)C2(C#N)C#N)cc1
InChIInChI=1S/C35H30N2O2/c1-24-13-17-26(18-14-24)30-21-35(39,29-11-7-4-8-12-29)32(33(38)28-9-5-3-6-10-28)31(34(30,22-36)23-37)27-19-15-25(2)16-20-27/h3-20,30-32,39H,21H2,1-2H3/t30-,31+,32+,35+/m0/s1
InChIKeyWCIXCLURGHTUOE-TUHHXPBESA-N
MW510.64 g/mol
LogP6.99
Rot. Bonds5

About (2S,3S,4S,6S)-3-benzoyl-4-hydroxy-2,6-bis(4-methylphenyl)-4-phenylcyclohexane-1,1-dicarbonitrile

(2S,3S,4S,6S)-3-benzoyl-4-hydroxy-2,6-bis(4-methylphenyl)-4-phenylcyclohexane-1,1-dicarbonitrile (PubChem CID 26475608) has the molecular formula C35H30N2O2 and a molecular weight of 510.64 g/mol. Its IUPAC name is (2S,3S,4S,6S)-3-benzoyl-4-hydroxy-2,6-bis(4-methylphenyl)-4-phenylcyclohexane-1,1-dicarbonitrile.

Molecular Properties

Compound Name(2S,3S,4S,6S)-3-benzoyl-4-hydroxy-2,6-bis(4-methylphenyl)-4-phenylcyclohexane-1,1-dicarbonitrile
PubChem CID26475608
Molecular FormulaC35H30N2O2
Molecular Weight510.64 g/mol
Exact Mass510.23
IUPAC Name(2S,3S,4S,6S)-3-benzoyl-4-hydroxy-2,6-bis(4-methylphenyl)-4-phenylcyclohexane-1,1-dicarbonitrile
SMILESCc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)[C@](O)(c3ccccc3)C[C@@H](c3ccc(C)cc3)C2(C#N)C#N)cc1
InChIInChI=1S/C35H30N2O2/c1-24-13-17-26(18-14-24)30-21-35(39,29-11-7-4-8-12-29)32(33(38)28-9-5-3-6-10-28)31(34(30,22-36)23-37)27-19-15-25(2)16-20-27/h3-20,30-32,39H,21H2,1-2H3/t30-,31+,32+,35+/m0/s1
InChIKeyWCIXCLURGHTUOE-TUHHXPBESA-N
XLogP6.99
TPSA84.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3S,4S,6S)-3-benzoyl-4-hydroxy-2,6-bis(4-methylphenyl)-4-phenylcyclohexane-1,1-dicarbonitrile with MolForge

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Related Compounds

(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-benzoyl-4-hydroxy-2,4,6-triphenylcyclohexane-1,1-dicarbonitrile
CID 139069447
(2S,3R,4R,6S)-3-benzoyl-2,6-bis(4-fluorophenyl)-4-hydroxy-4-phenylcyclohexane-1,1-dicarbonitrile
CID 95167400
(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
[(1S,2R,4S,5R)-2-hydroxy-4,5-bis(4-methylphenyl)-2-phenylcyclopentyl]-phenylmethanone
CID 11476370
9-hydroxy-10-(4-methylbenzoyl)-9-(4-methylphenyl)-7,11-diphenyl-3-sulfanylidene-2,4-diazaspiro[5.5]undecane-1,5-dione
CID 57342385
ethyl (1R,2S,3R,4R,6S)-3-(4-chlorobenzoyl)-4-(4-chlorophenyl)-1-cyano-4-hydroxy-2,6-diphenylcyclohexane-1-carboxylate
CID 124764612
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-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
cis-(2R,3R)-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1,1-dicarbonitrile
CID 11449929

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,6S)-3-benzoyl-4-hydroxy-2,6-bis(4-methylphenyl)-4-phenylcyclohexane-1,1-dicarbonitrile?
The IUPAC name of (2S,3S,4S,6S)-3-benzoyl-4-hydroxy-2,6-bis(4-methylphenyl)-4-phenylcyclohexane-1,1-dicarbonitrile (CID 26475608) is (2S,3S,4S,6S)-3-benzoyl-4-hydroxy-2,6-bis(4-methylphenyl)-4-phenylcyclohexane-1,1-dicarbonitrile.
What is the SMILES notation for (2S,3S,4S,6S)-3-benzoyl-4-hydroxy-2,6-bis(4-methylphenyl)-4-phenylcyclohexane-1,1-dicarbonitrile?
The canonical SMILES for (2S,3S,4S,6S)-3-benzoyl-4-hydroxy-2,6-bis(4-methylphenyl)-4-phenylcyclohexane-1,1-dicarbonitrile is Cc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)[C@](O)(c3ccccc3)C[C@@H](c3ccc(C)cc3)C2(C#N)C#N)cc1.
What is the InChIKey of (2S,3S,4S,6S)-3-benzoyl-4-hydroxy-2,6-bis(4-methylphenyl)-4-phenylcyclohexane-1,1-dicarbonitrile?
The InChIKey is WCIXCLURGHTUOE-TUHHXPBESA-N. The full InChI is InChI=1S/C35H30N2O2/c1-24-13-17-26(18-14-24)30-21-35(39,29-11-7-4-8-12-29)32(33(38)28-9-5-3-6-10-28)31(34(30,22-36)23-37)27-19-15-25(2)16-20-27/h3-20,30-32,39H,21H2,1-2H3/t30-,31+,32+,35+/m0/s1.
What are the key properties of (2S,3S,4S,6S)-3-benzoyl-4-hydroxy-2,6-bis(4-methylphenyl)-4-phenylcyclohexane-1,1-dicarbonitrile?
(2S,3S,4S,6S)-3-benzoyl-4-hydroxy-2,6-bis(4-methylphenyl)-4-phenylcyclohexane-1,1-dicarbonitrile has a molecular weight of 510.64 g/mol, XLogP of 6.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,6S)-3-benzoyl-4-hydroxy-2,6-bis(4-methylphenyl)-4-phenylcyclohexane-1,1-dicarbonitrile is sourced from PubChem (CID 26475608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).