benzyl (1S,2R,6R)-2-hydroxy-4-oxo-2,6-diphenylcyclohexane-1-carboxylate

C26H24O4 — CID 101343536

IUPACbenzyl (1S,2R,6R)-2-hydroxy-4-oxo-2,6-diphenylcyclohexane-1-carboxylate
SMILESO=C1C[C@@H](c2ccccc2)[C@H](C(=O)OCc2ccccc2)[C@@](O)(c2ccccc2)C1
InChIInChI=1S/C26H24O4/c27-22-16-23(20-12-6-2-7-13-20)24(25(28)30-18-19-10-4-1-5-11-19)26(29,17-22)21-14-8-3-9-15-21/h1-15,23-24,29H,16-18H2/t23-,24+,26-/m0/s1
InChIKeyXFDILNDRPMVNPC-GSLIJJQTSA-N
MW400.47 g/mol
LogP4.38
Rot. Bonds5

About benzyl (1S,2R,6R)-2-hydroxy-4-oxo-2,6-diphenylcyclohexane-1-carboxylate

benzyl (1S,2R,6R)-2-hydroxy-4-oxo-2,6-diphenylcyclohexane-1-carboxylate (PubChem CID 101343536) has the molecular formula C26H24O4 and a molecular weight of 400.47 g/mol. Its IUPAC name is benzyl (1S,2R,6R)-2-hydroxy-4-oxo-2,6-diphenylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,2R,6R)-2-hydroxy-4-oxo-2,6-diphenylcyclohexane-1-carboxylate
PubChem CID101343536
Molecular FormulaC26H24O4
Molecular Weight400.47 g/mol
Exact Mass400.17
IUPAC Namebenzyl (1S,2R,6R)-2-hydroxy-4-oxo-2,6-diphenylcyclohexane-1-carboxylate
SMILESO=C1C[C@@H](c2ccccc2)[C@H](C(=O)OCc2ccccc2)[C@@](O)(c2ccccc2)C1
InChIInChI=1S/C26H24O4/c27-22-16-23(20-12-6-2-7-13-20)24(25(28)30-18-19-10-4-1-5-11-19)26(29,17-22)21-14-8-3-9-15-21/h1-15,23-24,29H,16-18H2/t23-,24+,26-/m0/s1
InChIKeyXFDILNDRPMVNPC-GSLIJJQTSA-N
XLogP4.38
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl (1S,2R,6R)-2-hydroxy-4-oxo-2,6-diphenylcyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,2R,6R)-2-hydroxy-4-oxo-2,6-diphenylcyclohexane-1-carboxylate?
The IUPAC name of benzyl (1S,2R,6R)-2-hydroxy-4-oxo-2,6-diphenylcyclohexane-1-carboxylate (CID 101343536) is benzyl (1S,2R,6R)-2-hydroxy-4-oxo-2,6-diphenylcyclohexane-1-carboxylate.
What is the SMILES notation for benzyl (1S,2R,6R)-2-hydroxy-4-oxo-2,6-diphenylcyclohexane-1-carboxylate?
The canonical SMILES for benzyl (1S,2R,6R)-2-hydroxy-4-oxo-2,6-diphenylcyclohexane-1-carboxylate is O=C1C[C@@H](c2ccccc2)[C@H](C(=O)OCc2ccccc2)[C@@](O)(c2ccccc2)C1.
What is the InChIKey of benzyl (1S,2R,6R)-2-hydroxy-4-oxo-2,6-diphenylcyclohexane-1-carboxylate?
The InChIKey is XFDILNDRPMVNPC-GSLIJJQTSA-N. The full InChI is InChI=1S/C26H24O4/c27-22-16-23(20-12-6-2-7-13-20)24(25(28)30-18-19-10-4-1-5-11-19)26(29,17-22)21-14-8-3-9-15-21/h1-15,23-24,29H,16-18H2/t23-,24+,26-/m0/s1.
What are the key properties of benzyl (1S,2R,6R)-2-hydroxy-4-oxo-2,6-diphenylcyclohexane-1-carboxylate?
benzyl (1S,2R,6R)-2-hydroxy-4-oxo-2,6-diphenylcyclohexane-1-carboxylate has a molecular weight of 400.47 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,2R,6R)-2-hydroxy-4-oxo-2,6-diphenylcyclohexane-1-carboxylate is sourced from PubChem (CID 101343536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).