[5-[(3-acetyloxybenzoyl)oxymethyl]-1,3-dioxan-5-yl]methyl 3-acetyloxybenzoate

C24H24O10 — CID 58003326

IUPAC[5-[(3-acetyloxybenzoyl)oxymethyl]-1,3-dioxan-5-yl]methyl 3-acetyloxybenzoate
SMILESCC(=O)Oc1cccc(C(=O)OCC2(COC(=O)c3cccc(OC(C)=O)c3)COCOC2)c1
InChIInChI=1S/C24H24O10/c1-16(25)33-20-7-3-5-18(9-20)22(27)31-13-24(11-29-15-30-12-24)14-32-23(28)19-6-4-8-21(10-19)34-17(2)26/h3-10H,11-15H2,1-2H3
InChIKeyQMIMZPIRXZXKRJ-UHFFFAOYSA-N
MW472.45 g/mol
LogP2.54
Rot. Bonds8

About [5-[(3-acetyloxybenzoyl)oxymethyl]-1,3-dioxan-5-yl]methyl 3-acetyloxybenzoate

[5-[(3-acetyloxybenzoyl)oxymethyl]-1,3-dioxan-5-yl]methyl 3-acetyloxybenzoate (PubChem CID 58003326) has the molecular formula C24H24O10 and a molecular weight of 472.45 g/mol. Its IUPAC name is [5-[(3-acetyloxybenzoyl)oxymethyl]-1,3-dioxan-5-yl]methyl 3-acetyloxybenzoate.

Molecular Properties

Compound Name[5-[(3-acetyloxybenzoyl)oxymethyl]-1,3-dioxan-5-yl]methyl 3-acetyloxybenzoate
PubChem CID58003326
Molecular FormulaC24H24O10
Molecular Weight472.45 g/mol
Exact Mass472.14
IUPAC Name[5-[(3-acetyloxybenzoyl)oxymethyl]-1,3-dioxan-5-yl]methyl 3-acetyloxybenzoate
SMILESCC(=O)Oc1cccc(C(=O)OCC2(COC(=O)c3cccc(OC(C)=O)c3)COCOC2)c1
InChIInChI=1S/C24H24O10/c1-16(25)33-20-7-3-5-18(9-20)22(27)31-13-24(11-29-15-30-12-24)14-32-23(28)19-6-4-8-21(10-19)34-17(2)26/h3-10H,11-15H2,1-2H3
InChIKeyQMIMZPIRXZXKRJ-UHFFFAOYSA-N
XLogP2.54
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-acetyloxybenzoate
CID 11334719
methyl 3-acetyloxybenzoate
CID 577969
[2-(4-acetyloxy-2-methylphenyl)oxiran-2-yl]methyl benzoate
CID 21189053
hydrazinyl 3-acetyloxybenzoate
CID 70292592
(3-carbamothioylphenyl) acetate
CID 97046721
methyl 3-[[2,5-dihydroxy-5-[(3-methoxycarbonylphenoxy)methyl]-1,4-dioxan-2-yl]methoxy]benzoate
CID 67115136
[3-(2-bromoacetyl)phenyl] acetate
CID 23289276
[3-(4-bromobutanoyl)phenyl] acetate
CID 146010601
[3-(3-methylsulfanylpropanoyl)phenyl] acetate
CID 146010603
[3-(2-ethylbutanoyl)phenyl] acetate
CID 146010613
[5-(carbamoyloxymethyl)-1,3-dioxan-5-yl]methyl carbamate
CID 110174574
[3-(cyclohexanecarbonyl)phenyl] acetate
CID 146010619

Frequently Asked Questions

What is the IUPAC name of [5-[(3-acetyloxybenzoyl)oxymethyl]-1,3-dioxan-5-yl]methyl 3-acetyloxybenzoate?
The IUPAC name of [5-[(3-acetyloxybenzoyl)oxymethyl]-1,3-dioxan-5-yl]methyl 3-acetyloxybenzoate (CID 58003326) is [5-[(3-acetyloxybenzoyl)oxymethyl]-1,3-dioxan-5-yl]methyl 3-acetyloxybenzoate.
What is the SMILES notation for [5-[(3-acetyloxybenzoyl)oxymethyl]-1,3-dioxan-5-yl]methyl 3-acetyloxybenzoate?
The canonical SMILES for [5-[(3-acetyloxybenzoyl)oxymethyl]-1,3-dioxan-5-yl]methyl 3-acetyloxybenzoate is CC(=O)Oc1cccc(C(=O)OCC2(COC(=O)c3cccc(OC(C)=O)c3)COCOC2)c1.
What is the InChIKey of [5-[(3-acetyloxybenzoyl)oxymethyl]-1,3-dioxan-5-yl]methyl 3-acetyloxybenzoate?
The InChIKey is QMIMZPIRXZXKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O10/c1-16(25)33-20-7-3-5-18(9-20)22(27)31-13-24(11-29-15-30-12-24)14-32-23(28)19-6-4-8-21(10-19)34-17(2)26/h3-10H,11-15H2,1-2H3.
What are the key properties of [5-[(3-acetyloxybenzoyl)oxymethyl]-1,3-dioxan-5-yl]methyl 3-acetyloxybenzoate?
[5-[(3-acetyloxybenzoyl)oxymethyl]-1,3-dioxan-5-yl]methyl 3-acetyloxybenzoate has a molecular weight of 472.45 g/mol, XLogP of 2.54, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3-acetyloxybenzoyl)oxymethyl]-1,3-dioxan-5-yl]methyl 3-acetyloxybenzoate is sourced from PubChem (CID 58003326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).