2-O-(1-benzoyloxypropan-2-yl) 1-O-[2-[6-(2-benzoyloxypropoxy)-6-oxohexanoyl]oxypropyl] benzene-1,2-dicarboxylate

C37H40O12 — CID 167287860

IUPAC2-O-(1-benzoyloxypropan-2-yl) 1-O-[2-[6-(2-benzoyloxypropoxy)-6-oxohexanoyl]oxypropyl] benzene-1,2-dicarboxylate
SMILESCC(COC(=O)c1ccccc1C(=O)OC(C)COC(=O)c1ccccc1)OC(=O)CCCCC(=O)OCC(C)OC(=O)c1ccccc1
InChIInChI=1S/C37H40O12/c1-25(47-33(39)21-13-12-20-32(38)44-22-26(2)48-35(41)29-16-8-5-9-17-29)23-46-36(42)30-18-10-11-19-31(30)37(43)49-27(3)24-45-34(40)28-14-6-4-7-15-28/h4-11,14-19,25-27H,12-13,20-24H2,1-3H3
InChIKeyWJDHHHLBUSRKDR-UHFFFAOYSA-N
MW676.72 g/mol
LogP5.53
Rot. Bonds18

About 2-O-(1-benzoyloxypropan-2-yl) 1-O-[2-[6-(2-benzoyloxypropoxy)-6-oxohexanoyl]oxypropyl] benzene-1,2-dicarboxylate

2-O-(1-benzoyloxypropan-2-yl) 1-O-[2-[6-(2-benzoyloxypropoxy)-6-oxohexanoyl]oxypropyl] benzene-1,2-dicarboxylate (PubChem CID 167287860) has the molecular formula C37H40O12 and a molecular weight of 676.72 g/mol. Its IUPAC name is 2-O-(1-benzoyloxypropan-2-yl) 1-O-[2-[6-(2-benzoyloxypropoxy)-6-oxohexanoyl]oxypropyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(1-benzoyloxypropan-2-yl) 1-O-[2-[6-(2-benzoyloxypropoxy)-6-oxohexanoyl]oxypropyl] benzene-1,2-dicarboxylate
PubChem CID167287860
Molecular FormulaC37H40O12
Molecular Weight676.72 g/mol
Exact Mass676.25
IUPAC Name2-O-(1-benzoyloxypropan-2-yl) 1-O-[2-[6-(2-benzoyloxypropoxy)-6-oxohexanoyl]oxypropyl] benzene-1,2-dicarboxylate
SMILESCC(COC(=O)c1ccccc1C(=O)OC(C)COC(=O)c1ccccc1)OC(=O)CCCCC(=O)OCC(C)OC(=O)c1ccccc1
InChIInChI=1S/C37H40O12/c1-25(47-33(39)21-13-12-20-32(38)44-22-26(2)48-35(41)29-16-8-5-9-17-29)23-46-36(42)30-18-10-11-19-31(30)37(43)49-27(3)24-45-34(40)28-14-6-4-7-15-28/h4-11,14-19,25-27H,12-13,20-24H2,1-3H3
InChIKeyWJDHHHLBUSRKDR-UHFFFAOYSA-N
XLogP5.53
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.72
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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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Related Compounds

6-O-(1-benzoyloxypropan-2-yl) 1-O-(2-benzoyloxypropyl) hexanedioate
CID 118243756
6-(2-benzoyloxypropoxy)-6-oxohexanoic acid
CID 118209037
2-[1-(5-carboxypentanoyloxy)propan-2-yloxycarbonyl]benzoic acid
CID 90996864
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
2-[2-[2-(2-benzoyloxypropoxy)propoxy]propoxy]propyl benzoate
CID 22461914
4-O-[2-[6-(2-acetyloxyethoxy)-6-oxohexanoyl]oxyethyl] 1-O-(2-acetyloxyethyl) benzene-1,4-dicarboxylate;4-O-(1-acetyloxypropan-2-yl) 1-O-[2-[4-(2-acetyloxypropoxy)-4-oxobutanoyl]oxypropyl] benzene-1,4-dicarboxylate;2-O-(1-benzoyloxypropan-2-yl) 1-O-(2-benzoyloxypropyl) benzene-1,2-dicarboxylate;2-O-(1-hydroxypropan-2-yl) 1-O-[2-[6-(2-hydroxypropoxy)-6-oxohexanoyl]oxypropyl] benzene-1,2-dicarboxylate;2-O-[2-[6-(2-hydroxypropoxycarbonyl)naphthalene-2-carbonyl]oxypropyl] 6-O-(2-hydroxypropyl) naphthalene-2,6-dicarboxylate;4-O-[1-(4-methylbenzoyl)oxypropan-2-yl] 1-O-[2-(4-methylbenzoyl)oxypropyl] benzene-1,4-dicarboxylate
CID 159921557
1-(2-methylpropanoyloxy)propan-2-yl benzoate
CID 142753435
2-methylpropyl 2-benzoylbenzoate
CID 142743650
2-(2-acetyloxypropoxycarbonyl)benzoic acid
CID 139316489
2-[2-[2-(2-propan-2-ylbenzoyl)oxypropoxy]propoxy]propyl 2-propan-2-ylbenzoate
CID 23024578
2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate
CID 174922501
1-[3-[3-[3-oxo-3-(2-phenoxyethoxy)propyl]phenyl]propanoyloxy]propan-2-yl benzoate
CID 158213707

Frequently Asked Questions

What is the IUPAC name of 2-O-(1-benzoyloxypropan-2-yl) 1-O-[2-[6-(2-benzoyloxypropoxy)-6-oxohexanoyl]oxypropyl] benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-(1-benzoyloxypropan-2-yl) 1-O-[2-[6-(2-benzoyloxypropoxy)-6-oxohexanoyl]oxypropyl] benzene-1,2-dicarboxylate (CID 167287860) is 2-O-(1-benzoyloxypropan-2-yl) 1-O-[2-[6-(2-benzoyloxypropoxy)-6-oxohexanoyl]oxypropyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(1-benzoyloxypropan-2-yl) 1-O-[2-[6-(2-benzoyloxypropoxy)-6-oxohexanoyl]oxypropyl] benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(1-benzoyloxypropan-2-yl) 1-O-[2-[6-(2-benzoyloxypropoxy)-6-oxohexanoyl]oxypropyl] benzene-1,2-dicarboxylate is CC(COC(=O)c1ccccc1C(=O)OC(C)COC(=O)c1ccccc1)OC(=O)CCCCC(=O)OCC(C)OC(=O)c1ccccc1.
What is the InChIKey of 2-O-(1-benzoyloxypropan-2-yl) 1-O-[2-[6-(2-benzoyloxypropoxy)-6-oxohexanoyl]oxypropyl] benzene-1,2-dicarboxylate?
The InChIKey is WJDHHHLBUSRKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40O12/c1-25(47-33(39)21-13-12-20-32(38)44-22-26(2)48-35(41)29-16-8-5-9-17-29)23-46-36(42)30-18-10-11-19-31(30)37(43)49-27(3)24-45-34(40)28-14-6-4-7-15-28/h4-11,14-19,25-27H,12-13,20-24H2,1-3H3.
What are the key properties of 2-O-(1-benzoyloxypropan-2-yl) 1-O-[2-[6-(2-benzoyloxypropoxy)-6-oxohexanoyl]oxypropyl] benzene-1,2-dicarboxylate?
2-O-(1-benzoyloxypropan-2-yl) 1-O-[2-[6-(2-benzoyloxypropoxy)-6-oxohexanoyl]oxypropyl] benzene-1,2-dicarboxylate has a molecular weight of 676.72 g/mol, XLogP of 5.53, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(1-benzoyloxypropan-2-yl) 1-O-[2-[6-(2-benzoyloxypropoxy)-6-oxohexanoyl]oxypropyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 167287860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).