[3-(2-methoxybenzoyl)oxy-2,2-bis[(2-methoxybenzoyl)oxymethyl]propyl] 2-methoxybenzoate

C37H36O12 — CID 54498561

IUPAC[3-(2-methoxybenzoyl)oxy-2,2-bis[(2-methoxybenzoyl)oxymethyl]propyl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OCC(COC(=O)c1ccccc1OC)(COC(=O)c1ccccc1OC)COC(=O)c1ccccc1OC
InChIInChI=1S/C37H36O12/c1-42-29-17-9-5-13-25(29)33(38)46-21-37(22-47-34(39)26-14-6-10-18-30(26)43-2,23-48-35(40)27-15-7-11-19-31(27)44-3)24-49-36(41)28-16-8-12-20-32(28)45-4/h5-20H,21-24H2,1-4H3
InChIKeyYAVGKKIOUFTPPQ-UHFFFAOYSA-N
MW672.68 g/mol
LogP5.44
Rot. Bonds16

About [3-(2-methoxybenzoyl)oxy-2,2-bis[(2-methoxybenzoyl)oxymethyl]propyl] 2-methoxybenzoate

[3-(2-methoxybenzoyl)oxy-2,2-bis[(2-methoxybenzoyl)oxymethyl]propyl] 2-methoxybenzoate (PubChem CID 54498561) has the molecular formula C37H36O12 and a molecular weight of 672.68 g/mol. Its IUPAC name is [3-(2-methoxybenzoyl)oxy-2,2-bis[(2-methoxybenzoyl)oxymethyl]propyl] 2-methoxybenzoate.

Molecular Properties

Compound Name[3-(2-methoxybenzoyl)oxy-2,2-bis[(2-methoxybenzoyl)oxymethyl]propyl] 2-methoxybenzoate
PubChem CID54498561
Molecular FormulaC37H36O12
Molecular Weight672.68 g/mol
Exact Mass672.22
IUPAC Name[3-(2-methoxybenzoyl)oxy-2,2-bis[(2-methoxybenzoyl)oxymethyl]propyl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OCC(COC(=O)c1ccccc1OC)(COC(=O)c1ccccc1OC)COC(=O)c1ccccc1OC
InChIInChI=1S/C37H36O12/c1-42-29-17-9-5-13-25(29)33(38)46-21-37(22-47-34(39)26-14-6-10-18-30(26)43-2,23-48-35(40)27-15-7-11-19-31(27)44-3)24-49-36(41)28-16-8-12-20-32(28)45-4/h5-20H,21-24H2,1-4H3
InChIKeyYAVGKKIOUFTPPQ-UHFFFAOYSA-N
XLogP5.44
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500672.68
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [3-(2-methoxybenzoyl)oxy-2,2-bis[(2-methoxybenzoyl)oxymethyl]propyl] 2-methoxybenzoate with MolForge

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Related Compounds

[2-(2-methoxyphenyl)-2-oxoethyl] 2-methoxybenzoate
CID 7811189
2-oxoethyl 2-methoxybenzoate
CID 87871956
[2,2-bis[(2-acetyloxybenzoyl)oxymethyl]-3-(2-carboniodidoyloxybenzoyl)oxypropyl] 2-acetyloxybenzoate
CID 163829030
ethane;methyl 2-methoxybenzoate
CID 178037044
1,3-bis(2-methoxyphenyl)propane-1,3-dione
CID 15664665
(4-phenylphenyl)methyl 2-methoxybenzoate
CID 18290046
2-methoxybenzohydrazide
CID 24051
diethoxyphosphorylmethyl 2-methoxybenzoate
CID 57457787
[(E)-pent-2-en-4-ynyl] 2-methoxybenzoate
CID 5353063
2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl 2-methoxybenzoate
CID 139804906
3-(2-methoxybenzoyl)oxypropyl-dimethylazanium chloride
CID 44655251
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-methoxybenzoate
CID 7485742

Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxybenzoyl)oxy-2,2-bis[(2-methoxybenzoyl)oxymethyl]propyl] 2-methoxybenzoate?
The IUPAC name of [3-(2-methoxybenzoyl)oxy-2,2-bis[(2-methoxybenzoyl)oxymethyl]propyl] 2-methoxybenzoate (CID 54498561) is [3-(2-methoxybenzoyl)oxy-2,2-bis[(2-methoxybenzoyl)oxymethyl]propyl] 2-methoxybenzoate.
What is the SMILES notation for [3-(2-methoxybenzoyl)oxy-2,2-bis[(2-methoxybenzoyl)oxymethyl]propyl] 2-methoxybenzoate?
The canonical SMILES for [3-(2-methoxybenzoyl)oxy-2,2-bis[(2-methoxybenzoyl)oxymethyl]propyl] 2-methoxybenzoate is COc1ccccc1C(=O)OCC(COC(=O)c1ccccc1OC)(COC(=O)c1ccccc1OC)COC(=O)c1ccccc1OC.
What is the InChIKey of [3-(2-methoxybenzoyl)oxy-2,2-bis[(2-methoxybenzoyl)oxymethyl]propyl] 2-methoxybenzoate?
The InChIKey is YAVGKKIOUFTPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36O12/c1-42-29-17-9-5-13-25(29)33(38)46-21-37(22-47-34(39)26-14-6-10-18-30(26)43-2,23-48-35(40)27-15-7-11-19-31(27)44-3)24-49-36(41)28-16-8-12-20-32(28)45-4/h5-20H,21-24H2,1-4H3.
What are the key properties of [3-(2-methoxybenzoyl)oxy-2,2-bis[(2-methoxybenzoyl)oxymethyl]propyl] 2-methoxybenzoate?
[3-(2-methoxybenzoyl)oxy-2,2-bis[(2-methoxybenzoyl)oxymethyl]propyl] 2-methoxybenzoate has a molecular weight of 672.68 g/mol, XLogP of 5.44, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxybenzoyl)oxy-2,2-bis[(2-methoxybenzoyl)oxymethyl]propyl] 2-methoxybenzoate is sourced from PubChem (CID 54498561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).