[2,2-bis[(2-acetyloxybenzoyl)oxymethyl]-3-(2-carboniodidoyloxybenzoyl)oxypropyl] 2-acetyloxybenzoate

C40H33IO16 — CID 163829030

IUPAC[2,2-bis[(2-acetyloxybenzoyl)oxymethyl]-3-(2-carboniodidoyloxybenzoyl)oxypropyl] 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OCC(COC(=O)c1ccccc1OC(C)=O)(COC(=O)c1ccccc1OC(C)=O)COC(=O)c1ccccc1OC(=O)I
InChIInChI=1S/C40H33IO16/c1-24(42)54-31-16-8-4-12-27(31)35(45)50-20-40(21-51-36(46)28-13-5-9-17-32(28)55-25(2)43,22-52-37(47)29-14-6-10-18-33(29)56-26(3)44)23-53-38(48)30-15-7-11-19-34(30)57-39(41)49/h4-19H,20-23H2,1-3H3
InChIKeyOCBPSIRPLJWJFG-UHFFFAOYSA-N
MW896.59 g/mol
LogP6.11
Rot. Bonds16

About [2,2-bis[(2-acetyloxybenzoyl)oxymethyl]-3-(2-carboniodidoyloxybenzoyl)oxypropyl] 2-acetyloxybenzoate

[2,2-bis[(2-acetyloxybenzoyl)oxymethyl]-3-(2-carboniodidoyloxybenzoyl)oxypropyl] 2-acetyloxybenzoate (PubChem CID 163829030) has the molecular formula C40H33IO16 and a molecular weight of 896.59 g/mol. Its IUPAC name is [2,2-bis[(2-acetyloxybenzoyl)oxymethyl]-3-(2-carboniodidoyloxybenzoyl)oxypropyl] 2-acetyloxybenzoate.

Molecular Properties

Compound Name[2,2-bis[(2-acetyloxybenzoyl)oxymethyl]-3-(2-carboniodidoyloxybenzoyl)oxypropyl] 2-acetyloxybenzoate
PubChem CID163829030
Molecular FormulaC40H33IO16
Molecular Weight896.59 g/mol
Exact Mass896.08
IUPAC Name[2,2-bis[(2-acetyloxybenzoyl)oxymethyl]-3-(2-carboniodidoyloxybenzoyl)oxypropyl] 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OCC(COC(=O)c1ccccc1OC(C)=O)(COC(=O)c1ccccc1OC(C)=O)COC(=O)c1ccccc1OC(=O)I
InChIInChI=1S/C40H33IO16/c1-24(42)54-31-16-8-4-12-27(31)35(45)50-20-40(21-51-36(46)28-13-5-9-17-32(28)55-25(2)43,22-52-37(47)29-14-6-10-18-33(29)56-26(3)44)23-53-38(48)30-15-7-11-19-34(30)57-39(41)49/h4-19H,20-23H2,1-3H3
InChIKeyOCBPSIRPLJWJFG-UHFFFAOYSA-N
XLogP6.11
TPSA210.40 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.59
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-(2-methoxybenzoyl)oxy-2,2-bis[(2-methoxybenzoyl)oxymethyl]propyl] 2-methoxybenzoate
CID 54498561
[3-(2-acetyloxybenzoyl)oxy-2-[[2-[[3-(2-acetyloxybenzoyl)oxy-2,2-bis[(2-acetyloxybenzoyl)oxymethyl]propoxy]methyl]-2-[(2-acetyloxybenzoyl)oxymethyl]-3-[(2-acetyloxyphenyl)methoxy]propoxy]methyl]-2-[(2-acetyloxybenzoyl)oxymethyl]propyl] 2-(2-oxopropyl)benzoate
CID 89007242
2-acetyloxyethyl 2-acetyloxybenzoate
CID 91699041
ethyl 2-acetyloxybenzoate;hydrochloride
CID 168984732
6-(2-acetyloxybenzoyl)oxyhexyl 2-acetyloxybenzoate
CID 18720465
4-oxopentyl 2-acetyloxybenzoate
CID 89129205
(2-acetamidophenyl)methyl 2-acetyloxybenzoate
CID 20571663
[3-[2-[[3-(2-acetyloxybenzoyl)oxy-2-[(2-acetyloxybenzoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-octoxy-3-oxopropoxy]-2-[(2-acetyloxybenzoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-acetyloxybenzoate
CID 126730774
2-(2-acetyloxybenzoyl)oxyethyl-diethylazanium
CID 140799841
2-[2-(2-acetyloxybenzoyl)oxyethoxy]acetic acid
CID 124895090
ethyl 2-acetyloxybenzoate;pyridine
CID 174842838
[2-(2-aminoacetyl)phenyl] acetate
CID 129189924

Frequently Asked Questions

What is the IUPAC name of [2,2-bis[(2-acetyloxybenzoyl)oxymethyl]-3-(2-carboniodidoyloxybenzoyl)oxypropyl] 2-acetyloxybenzoate?
The IUPAC name of [2,2-bis[(2-acetyloxybenzoyl)oxymethyl]-3-(2-carboniodidoyloxybenzoyl)oxypropyl] 2-acetyloxybenzoate (CID 163829030) is [2,2-bis[(2-acetyloxybenzoyl)oxymethyl]-3-(2-carboniodidoyloxybenzoyl)oxypropyl] 2-acetyloxybenzoate.
What is the SMILES notation for [2,2-bis[(2-acetyloxybenzoyl)oxymethyl]-3-(2-carboniodidoyloxybenzoyl)oxypropyl] 2-acetyloxybenzoate?
The canonical SMILES for [2,2-bis[(2-acetyloxybenzoyl)oxymethyl]-3-(2-carboniodidoyloxybenzoyl)oxypropyl] 2-acetyloxybenzoate is CC(=O)Oc1ccccc1C(=O)OCC(COC(=O)c1ccccc1OC(C)=O)(COC(=O)c1ccccc1OC(C)=O)COC(=O)c1ccccc1OC(=O)I.
What is the InChIKey of [2,2-bis[(2-acetyloxybenzoyl)oxymethyl]-3-(2-carboniodidoyloxybenzoyl)oxypropyl] 2-acetyloxybenzoate?
The InChIKey is OCBPSIRPLJWJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33IO16/c1-24(42)54-31-16-8-4-12-27(31)35(45)50-20-40(21-51-36(46)28-13-5-9-17-32(28)55-25(2)43,22-52-37(47)29-14-6-10-18-33(29)56-26(3)44)23-53-38(48)30-15-7-11-19-34(30)57-39(41)49/h4-19H,20-23H2,1-3H3.
What are the key properties of [2,2-bis[(2-acetyloxybenzoyl)oxymethyl]-3-(2-carboniodidoyloxybenzoyl)oxypropyl] 2-acetyloxybenzoate?
[2,2-bis[(2-acetyloxybenzoyl)oxymethyl]-3-(2-carboniodidoyloxybenzoyl)oxypropyl] 2-acetyloxybenzoate has a molecular weight of 896.59 g/mol, XLogP of 6.11, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis[(2-acetyloxybenzoyl)oxymethyl]-3-(2-carboniodidoyloxybenzoyl)oxypropyl] 2-acetyloxybenzoate is sourced from PubChem (CID 163829030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).