[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] (2R)-1,4-dioxane-2-carboxylate

C21H22O5 — CID 94097158

IUPAC[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] (2R)-1,4-dioxane-2-carboxylate
SMILESCc1ccc(C(=O)[C@H](OC(=O)[C@H]2COCCO2)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H22O5/c1-14-3-7-16(8-4-14)19(22)20(17-9-5-15(2)6-10-17)26-21(23)18-13-24-11-12-25-18/h3-10,18,20H,11-13H2,1-2H3/t18-,20-/m1/s1
InChIKeyQFMBLVSSCJAVAN-UYAOXDASSA-N
MW354.40 g/mol
LogP3.19
Rot. Bonds5

About [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] (2R)-1,4-dioxane-2-carboxylate

[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] (2R)-1,4-dioxane-2-carboxylate (PubChem CID 94097158) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] (2R)-1,4-dioxane-2-carboxylate.

Molecular Properties

Compound Name[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] (2R)-1,4-dioxane-2-carboxylate
PubChem CID94097158
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] (2R)-1,4-dioxane-2-carboxylate
SMILESCc1ccc(C(=O)[C@H](OC(=O)[C@H]2COCCO2)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H22O5/c1-14-3-7-16(8-4-14)19(22)20(17-9-5-15(2)6-10-17)26-21(23)18-13-24-11-12-25-18/h3-10,18,20H,11-13H2,1-2H3/t18-,20-/m1/s1
InChIKeyQFMBLVSSCJAVAN-UYAOXDASSA-N
XLogP3.19
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] (2R)-1,4-dioxane-2-carboxylate?
The IUPAC name of [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] (2R)-1,4-dioxane-2-carboxylate (CID 94097158) is [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] (2R)-1,4-dioxane-2-carboxylate.
What is the SMILES notation for [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] (2R)-1,4-dioxane-2-carboxylate?
The canonical SMILES for [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] (2R)-1,4-dioxane-2-carboxylate is Cc1ccc(C(=O)[C@H](OC(=O)[C@H]2COCCO2)c2ccc(C)cc2)cc1.
What is the InChIKey of [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] (2R)-1,4-dioxane-2-carboxylate?
The InChIKey is QFMBLVSSCJAVAN-UYAOXDASSA-N. The full InChI is InChI=1S/C21H22O5/c1-14-3-7-16(8-4-14)19(22)20(17-9-5-15(2)6-10-17)26-21(23)18-13-24-11-12-25-18/h3-10,18,20H,11-13H2,1-2H3/t18-,20-/m1/s1.
What are the key properties of [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] (2R)-1,4-dioxane-2-carboxylate?
[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] (2R)-1,4-dioxane-2-carboxylate has a molecular weight of 354.40 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] (2R)-1,4-dioxane-2-carboxylate is sourced from PubChem (CID 94097158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).