3-O-[2-(acetyloxymethyl)-2-(hydroxymethyl)butyl] 1-O-[2-[4-[2,2-bis(hydroxymethyl)butoxycarbonyl]benzoyl]oxyethyl] benzene-1,3-dicarboxylate

C32H40O13 — CID 166055653

IUPAC3-O-[2-(acetyloxymethyl)-2-(hydroxymethyl)butyl] 1-O-[2-[4-[2,2-bis(hydroxymethyl)butoxycarbonyl]benzoyl]oxyethyl] benzene-1,3-dicarboxylate
SMILESCCC(CO)(CO)COC(=O)c1ccc(C(=O)OCCOC(=O)c2cccc(C(=O)OCC(CC)(CO)COC(C)=O)c2)cc1
InChIInChI=1S/C32H40O13/c1-4-31(16-33,17-34)19-44-28(38)24-11-9-23(10-12-24)27(37)41-13-14-42-29(39)25-7-6-8-26(15-25)30(40)45-21-32(5-2,18-35)20-43-22(3)36/h6-12,15,33-35H,4-5,13-14,16-21H2,1-3H3
InChIKeyCMCDGUYKHSMAKN-UHFFFAOYSA-N
MW632.66 g/mol
LogP2.35
Rot. Bonds18

About 3-O-[2-(acetyloxymethyl)-2-(hydroxymethyl)butyl] 1-O-[2-[4-[2,2-bis(hydroxymethyl)butoxycarbonyl]benzoyl]oxyethyl] benzene-1,3-dicarboxylate

3-O-[2-(acetyloxymethyl)-2-(hydroxymethyl)butyl] 1-O-[2-[4-[2,2-bis(hydroxymethyl)butoxycarbonyl]benzoyl]oxyethyl] benzene-1,3-dicarboxylate (PubChem CID 166055653) has the molecular formula C32H40O13 and a molecular weight of 632.66 g/mol. Its IUPAC name is 3-O-[2-(acetyloxymethyl)-2-(hydroxymethyl)butyl] 1-O-[2-[4-[2,2-bis(hydroxymethyl)butoxycarbonyl]benzoyl]oxyethyl] benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-[2-(acetyloxymethyl)-2-(hydroxymethyl)butyl] 1-O-[2-[4-[2,2-bis(hydroxymethyl)butoxycarbonyl]benzoyl]oxyethyl] benzene-1,3-dicarboxylate
PubChem CID166055653
Molecular FormulaC32H40O13
Molecular Weight632.66 g/mol
Exact Mass632.25
IUPAC Name3-O-[2-(acetyloxymethyl)-2-(hydroxymethyl)butyl] 1-O-[2-[4-[2,2-bis(hydroxymethyl)butoxycarbonyl]benzoyl]oxyethyl] benzene-1,3-dicarboxylate
SMILESCCC(CO)(CO)COC(=O)c1ccc(C(=O)OCCOC(=O)c2cccc(C(=O)OCC(CC)(CO)COC(C)=O)c2)cc1
InChIInChI=1S/C32H40O13/c1-4-31(16-33,17-34)19-44-28(38)24-11-9-23(10-12-24)27(37)41-13-14-42-29(39)25-7-6-8-26(15-25)30(40)45-21-32(5-2,18-35)20-43-22(3)36/h6-12,15,33-35H,4-5,13-14,16-21H2,1-3H3
InChIKeyCMCDGUYKHSMAKN-UHFFFAOYSA-N
XLogP2.35
TPSA192.19 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.66
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-O-[2-(acetyloxymethyl)-2-(hydroxymethyl)butyl] 1-O-[2-[4-[2,2-bis(hydroxymethyl)butoxycarbonyl]benzoyl]oxyethyl] benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-[2-(acetyloxymethyl)-2-(hydroxymethyl)butyl] 1-O-[2-[4-[2,2-bis(hydroxymethyl)butoxycarbonyl]benzoyl]oxyethyl] benzene-1,3-dicarboxylate (CID 166055653) is 3-O-[2-(acetyloxymethyl)-2-(hydroxymethyl)butyl] 1-O-[2-[4-[2,2-bis(hydroxymethyl)butoxycarbonyl]benzoyl]oxyethyl] benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-[2-(acetyloxymethyl)-2-(hydroxymethyl)butyl] 1-O-[2-[4-[2,2-bis(hydroxymethyl)butoxycarbonyl]benzoyl]oxyethyl] benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-[2-(acetyloxymethyl)-2-(hydroxymethyl)butyl] 1-O-[2-[4-[2,2-bis(hydroxymethyl)butoxycarbonyl]benzoyl]oxyethyl] benzene-1,3-dicarboxylate is CCC(CO)(CO)COC(=O)c1ccc(C(=O)OCCOC(=O)c2cccc(C(=O)OCC(CC)(CO)COC(C)=O)c2)cc1.
What is the InChIKey of 3-O-[2-(acetyloxymethyl)-2-(hydroxymethyl)butyl] 1-O-[2-[4-[2,2-bis(hydroxymethyl)butoxycarbonyl]benzoyl]oxyethyl] benzene-1,3-dicarboxylate?
The InChIKey is CMCDGUYKHSMAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40O13/c1-4-31(16-33,17-34)19-44-28(38)24-11-9-23(10-12-24)27(37)41-13-14-42-29(39)25-7-6-8-26(15-25)30(40)45-21-32(5-2,18-35)20-43-22(3)36/h6-12,15,33-35H,4-5,13-14,16-21H2,1-3H3.
What are the key properties of 3-O-[2-(acetyloxymethyl)-2-(hydroxymethyl)butyl] 1-O-[2-[4-[2,2-bis(hydroxymethyl)butoxycarbonyl]benzoyl]oxyethyl] benzene-1,3-dicarboxylate?
3-O-[2-(acetyloxymethyl)-2-(hydroxymethyl)butyl] 1-O-[2-[4-[2,2-bis(hydroxymethyl)butoxycarbonyl]benzoyl]oxyethyl] benzene-1,3-dicarboxylate has a molecular weight of 632.66 g/mol, XLogP of 2.35, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[2-(acetyloxymethyl)-2-(hydroxymethyl)butyl] 1-O-[2-[4-[2,2-bis(hydroxymethyl)butoxycarbonyl]benzoyl]oxyethyl] benzene-1,3-dicarboxylate is sourced from PubChem (CID 166055653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).