benzyl (1S,2R,3S,6R)-2-hydroxy-3-methyl-4-oxo-2,6-diphenylcyclohexane-1-carboxylate

C27H26O4 — CID 135068204

IUPACbenzyl (1S,2R,3S,6R)-2-hydroxy-3-methyl-4-oxo-2,6-diphenylcyclohexane-1-carboxylate
SMILESC[C@@H]1C(=O)C[C@@H](c2ccccc2)[C@H](C(=O)OCc2ccccc2)[C@@]1(O)c1ccccc1
InChIInChI=1S/C27H26O4/c1-19-24(28)17-23(21-13-7-3-8-14-21)25(27(19,30)22-15-9-4-10-16-22)26(29)31-18-20-11-5-2-6-12-20/h2-16,19,23,25,30H,17-18H2,1H3/t19-,23+,25-,27+/m1/s1
InChIKeyVFRASGBXEAPYPO-HTYFNRPYSA-N
MW414.50 g/mol
LogP4.63
Rot. Bonds5

About benzyl (1S,2R,3S,6R)-2-hydroxy-3-methyl-4-oxo-2,6-diphenylcyclohexane-1-carboxylate

benzyl (1S,2R,3S,6R)-2-hydroxy-3-methyl-4-oxo-2,6-diphenylcyclohexane-1-carboxylate (PubChem CID 135068204) has the molecular formula C27H26O4 and a molecular weight of 414.50 g/mol. Its IUPAC name is benzyl (1S,2R,3S,6R)-2-hydroxy-3-methyl-4-oxo-2,6-diphenylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,2R,3S,6R)-2-hydroxy-3-methyl-4-oxo-2,6-diphenylcyclohexane-1-carboxylate
PubChem CID135068204
Molecular FormulaC27H26O4
Molecular Weight414.50 g/mol
Exact Mass414.18
IUPAC Namebenzyl (1S,2R,3S,6R)-2-hydroxy-3-methyl-4-oxo-2,6-diphenylcyclohexane-1-carboxylate
SMILESC[C@@H]1C(=O)C[C@@H](c2ccccc2)[C@H](C(=O)OCc2ccccc2)[C@@]1(O)c1ccccc1
InChIInChI=1S/C27H26O4/c1-19-24(28)17-23(21-13-7-3-8-14-21)25(27(19,30)22-15-9-4-10-16-22)26(29)31-18-20-11-5-2-6-12-20/h2-16,19,23,25,30H,17-18H2,1H3/t19-,23+,25-,27+/m1/s1
InChIKeyVFRASGBXEAPYPO-HTYFNRPYSA-N
XLogP4.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (1S,2R,3S,6R)-2-hydroxy-3-methyl-4-oxo-2,6-diphenylcyclohexane-1-carboxylate?
The IUPAC name of benzyl (1S,2R,3S,6R)-2-hydroxy-3-methyl-4-oxo-2,6-diphenylcyclohexane-1-carboxylate (CID 135068204) is benzyl (1S,2R,3S,6R)-2-hydroxy-3-methyl-4-oxo-2,6-diphenylcyclohexane-1-carboxylate.
What is the SMILES notation for benzyl (1S,2R,3S,6R)-2-hydroxy-3-methyl-4-oxo-2,6-diphenylcyclohexane-1-carboxylate?
The canonical SMILES for benzyl (1S,2R,3S,6R)-2-hydroxy-3-methyl-4-oxo-2,6-diphenylcyclohexane-1-carboxylate is C[C@@H]1C(=O)C[C@@H](c2ccccc2)[C@H](C(=O)OCc2ccccc2)[C@@]1(O)c1ccccc1.
What is the InChIKey of benzyl (1S,2R,3S,6R)-2-hydroxy-3-methyl-4-oxo-2,6-diphenylcyclohexane-1-carboxylate?
The InChIKey is VFRASGBXEAPYPO-HTYFNRPYSA-N. The full InChI is InChI=1S/C27H26O4/c1-19-24(28)17-23(21-13-7-3-8-14-21)25(27(19,30)22-15-9-4-10-16-22)26(29)31-18-20-11-5-2-6-12-20/h2-16,19,23,25,30H,17-18H2,1H3/t19-,23+,25-,27+/m1/s1.
What are the key properties of benzyl (1S,2R,3S,6R)-2-hydroxy-3-methyl-4-oxo-2,6-diphenylcyclohexane-1-carboxylate?
benzyl (1S,2R,3S,6R)-2-hydroxy-3-methyl-4-oxo-2,6-diphenylcyclohexane-1-carboxylate has a molecular weight of 414.50 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,2R,3S,6R)-2-hydroxy-3-methyl-4-oxo-2,6-diphenylcyclohexane-1-carboxylate is sourced from PubChem (CID 135068204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).