[2-(4-methylbenzoyl)oxy-1,3-dioxan-5-yl] 4-methylbenzoate

C20H20O6 — CID 144724305

IUPAC[2-(4-methylbenzoyl)oxy-1,3-dioxan-5-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC2COC(OC(=O)c3ccc(C)cc3)OC2)cc1
InChIInChI=1S/C20H20O6/c1-13-3-7-15(8-4-13)18(21)25-17-11-23-20(24-12-17)26-19(22)16-9-5-14(2)6-10-16/h3-10,17,20H,11-12H2,1-2H3
InChIKeyHPUXTYFTSJLJGJ-UHFFFAOYSA-N
MW356.37 g/mol
LogP3.02
Rot. Bonds4

About [2-(4-methylbenzoyl)oxy-1,3-dioxan-5-yl] 4-methylbenzoate

[2-(4-methylbenzoyl)oxy-1,3-dioxan-5-yl] 4-methylbenzoate (PubChem CID 144724305) has the molecular formula C20H20O6 and a molecular weight of 356.37 g/mol. Its IUPAC name is [2-(4-methylbenzoyl)oxy-1,3-dioxan-5-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-(4-methylbenzoyl)oxy-1,3-dioxan-5-yl] 4-methylbenzoate
PubChem CID144724305
Molecular FormulaC20H20O6
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Name[2-(4-methylbenzoyl)oxy-1,3-dioxan-5-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC2COC(OC(=O)c3ccc(C)cc3)OC2)cc1
InChIInChI=1S/C20H20O6/c1-13-3-7-15(8-4-13)18(21)25-17-11-23-20(24-12-17)26-19(22)16-9-5-14(2)6-10-16/h3-10,17,20H,11-12H2,1-2H3
InChIKeyHPUXTYFTSJLJGJ-UHFFFAOYSA-N
XLogP3.02
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(4-methylbenzoyl)oxy-1,3-dioxan-5-yl] 4-methylbenzoate with MolForge

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

Launch Full Analysis

Related Compounds

[2-[2-(4-methylphenyl)-2-oxoethoxy]-1,3-dioxan-5-yl] 4-methylbenzoate
CID 144724315
[(3R,3aR,6R,6aR)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 59330491
[(3R,6R)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 118553452
(2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl) 4-methylbenzoate
CID 22910957
[(2R,4aR,7R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzoate
CID 96925827
[(3S)-1,1-dioxothiolan-3-yl] 4-methylbenzoate
CID 40530092
[(3S)-1-methylpiperidin-1-ium-3-yl] 4-methylbenzoate
CID 7279508
[(3R)-6-[4-(4-methylbenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 89326751
[(4S,5R)-2-methoxy-5-(4-methylbenzoyl)oxyoxan-4-yl] 4-methylbenzoate
CID 118988834
[(6S)-6-(4-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 89326812
(6-methyloxan-3-yl) 4-methoxybenzoate
CID 161056106
[(3S,3aR,6R,6aR)-3-[(4-methylphenoxy)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzoate
CID 59129921

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylbenzoyl)oxy-1,3-dioxan-5-yl] 4-methylbenzoate?
The IUPAC name of [2-(4-methylbenzoyl)oxy-1,3-dioxan-5-yl] 4-methylbenzoate (CID 144724305) is [2-(4-methylbenzoyl)oxy-1,3-dioxan-5-yl] 4-methylbenzoate.
What is the SMILES notation for [2-(4-methylbenzoyl)oxy-1,3-dioxan-5-yl] 4-methylbenzoate?
The canonical SMILES for [2-(4-methylbenzoyl)oxy-1,3-dioxan-5-yl] 4-methylbenzoate is Cc1ccc(C(=O)OC2COC(OC(=O)c3ccc(C)cc3)OC2)cc1.
What is the InChIKey of [2-(4-methylbenzoyl)oxy-1,3-dioxan-5-yl] 4-methylbenzoate?
The InChIKey is HPUXTYFTSJLJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O6/c1-13-3-7-15(8-4-13)18(21)25-17-11-23-20(24-12-17)26-19(22)16-9-5-14(2)6-10-16/h3-10,17,20H,11-12H2,1-2H3.
What are the key properties of [2-(4-methylbenzoyl)oxy-1,3-dioxan-5-yl] 4-methylbenzoate?
[2-(4-methylbenzoyl)oxy-1,3-dioxan-5-yl] 4-methylbenzoate has a molecular weight of 356.37 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylbenzoyl)oxy-1,3-dioxan-5-yl] 4-methylbenzoate is sourced from PubChem (CID 144724305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).