[6-(benzoyloxymethyl)-4-oxopyran-2-yl]methyl 4-methylbenzoate

C22H18O6 — CID 176655522

IUPAC[6-(benzoyloxymethyl)-4-oxopyran-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2cc(=O)cc(COC(=O)c3ccccc3)o2)cc1
InChIInChI=1S/C22H18O6/c1-15-7-9-17(10-8-15)22(25)27-14-20-12-18(23)11-19(28-20)13-26-21(24)16-5-3-2-4-6-16/h2-12H,13-14H2,1H3
InChIKeySNZMNOUEYVMTSG-UHFFFAOYSA-N
MW378.38 g/mol
LogP3.66
Rot. Bonds6

About [6-(benzoyloxymethyl)-4-oxopyran-2-yl]methyl 4-methylbenzoate

[6-(benzoyloxymethyl)-4-oxopyran-2-yl]methyl 4-methylbenzoate (PubChem CID 176655522) has the molecular formula C22H18O6 and a molecular weight of 378.38 g/mol. Its IUPAC name is [6-(benzoyloxymethyl)-4-oxopyran-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[6-(benzoyloxymethyl)-4-oxopyran-2-yl]methyl 4-methylbenzoate
PubChem CID176655522
Molecular FormulaC22H18O6
Molecular Weight378.38 g/mol
Exact Mass378.11
IUPAC Name[6-(benzoyloxymethyl)-4-oxopyran-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2cc(=O)cc(COC(=O)c3ccccc3)o2)cc1
InChIInChI=1S/C22H18O6/c1-15-7-9-17(10-8-15)22(25)27-14-20-12-18(23)11-19(28-20)13-26-21(24)16-5-3-2-4-6-16/h2-12H,13-14H2,1H3
InChIKeySNZMNOUEYVMTSG-UHFFFAOYSA-N
XLogP3.66
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 4-[(4-methylphenyl)diazenyl]benzoate
CID 155439607
ethyl benzoate;toluene
CID 23150750
(4-methylphenyl)sulfanylmethyl benzoate
CID 90458733
(3-oxobenzo[f]chromen-1-yl)methyl 4-methylbenzoate
CID 2628394
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-methylbenzoate
CID 2506262
methyl 3-[(4-methylbenzoyl)oxymethyl]benzoate
CID 78759931
methyl 3-methyl-5-[[2-(4-methylbenzoyl)benzoyl]oxymethyl]furan-2-carboxylate
CID 46600954
(4-methylphenoxy)methyl benzoate
CID 10444404
(3-bromo-1,2-oxazol-5-yl)methyl benzoate
CID 52951006
ethane;ethyl 4-methylbenzoate
CID 142095143
CID 158970570
CID 158970570
ethyl 4-methylbenzoate;hydrochloride
CID 172804692

Frequently Asked Questions

What is the IUPAC name of [6-(benzoyloxymethyl)-4-oxopyran-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [6-(benzoyloxymethyl)-4-oxopyran-2-yl]methyl 4-methylbenzoate (CID 176655522) is [6-(benzoyloxymethyl)-4-oxopyran-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [6-(benzoyloxymethyl)-4-oxopyran-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [6-(benzoyloxymethyl)-4-oxopyran-2-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OCc2cc(=O)cc(COC(=O)c3ccccc3)o2)cc1.
What is the InChIKey of [6-(benzoyloxymethyl)-4-oxopyran-2-yl]methyl 4-methylbenzoate?
The InChIKey is SNZMNOUEYVMTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O6/c1-15-7-9-17(10-8-15)22(25)27-14-20-12-18(23)11-19(28-20)13-26-21(24)16-5-3-2-4-6-16/h2-12H,13-14H2,1H3.
What are the key properties of [6-(benzoyloxymethyl)-4-oxopyran-2-yl]methyl 4-methylbenzoate?
[6-(benzoyloxymethyl)-4-oxopyran-2-yl]methyl 4-methylbenzoate has a molecular weight of 378.38 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(benzoyloxymethyl)-4-oxopyran-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 176655522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).