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

C20H20O6 — CID 2858064

IUPAC[3-(4-methylbenzoyl)oxy-1,4-dioxan-2-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC2OCCOC2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H20O6/c1-13-3-7-15(8-4-13)17(21)25-19-20(24-12-11-23-19)26-18(22)16-9-5-14(2)6-10-16/h3-10,19-20H,11-12H2,1-2H3
InChIKeyGBPPVYFMOGYKSV-UHFFFAOYSA-N
MW356.37 g/mol
LogP3.02
Rot. Bonds4

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

[3-(4-methylbenzoyl)oxy-1,4-dioxan-2-yl] 4-methylbenzoate (PubChem CID 2858064) has the molecular formula C20H20O6 and a molecular weight of 356.37 g/mol. Its IUPAC name is [3-(4-methylbenzoyl)oxy-1,4-dioxan-2-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[3-(4-methylbenzoyl)oxy-1,4-dioxan-2-yl] 4-methylbenzoate
PubChem CID2858064
Molecular FormulaC20H20O6
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Name[3-(4-methylbenzoyl)oxy-1,4-dioxan-2-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC2OCCOC2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H20O6/c1-13-3-7-15(8-4-13)17(21)25-19-20(24-12-11-23-19)26-18(22)16-9-5-14(2)6-10-16/h3-10,19-20H,11-12H2,1-2H3
InChIKeyGBPPVYFMOGYKSV-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

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methylbenzoyl)oxy-1,4-dioxan-2-yl] 4-methylbenzoate?
The IUPAC name of [3-(4-methylbenzoyl)oxy-1,4-dioxan-2-yl] 4-methylbenzoate (CID 2858064) is [3-(4-methylbenzoyl)oxy-1,4-dioxan-2-yl] 4-methylbenzoate.
What is the SMILES notation for [3-(4-methylbenzoyl)oxy-1,4-dioxan-2-yl] 4-methylbenzoate?
The canonical SMILES for [3-(4-methylbenzoyl)oxy-1,4-dioxan-2-yl] 4-methylbenzoate is Cc1ccc(C(=O)OC2OCCOC2OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [3-(4-methylbenzoyl)oxy-1,4-dioxan-2-yl] 4-methylbenzoate?
The InChIKey is GBPPVYFMOGYKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O6/c1-13-3-7-15(8-4-13)17(21)25-19-20(24-12-11-23-19)26-18(22)16-9-5-14(2)6-10-16/h3-10,19-20H,11-12H2,1-2H3.
What are the key properties of [3-(4-methylbenzoyl)oxy-1,4-dioxan-2-yl] 4-methylbenzoate?
[3-(4-methylbenzoyl)oxy-1,4-dioxan-2-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 [3-(4-methylbenzoyl)oxy-1,4-dioxan-2-yl] 4-methylbenzoate is sourced from PubChem (CID 2858064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).