[3-[2-(2-hydroxyacetyl)oxypropanoyloxy]-2,2-bis[2-(2-hydroxyacetyl)oxypropanoyloxymethyl]propyl] 2-(2-hydroxyacetyl)oxypropanoate

C25H36O20 — CID 118909267

IUPAC[3-[2-(2-hydroxyacetyl)oxypropanoyloxy]-2,2-bis[2-(2-hydroxyacetyl)oxypropanoyloxymethyl]propyl] 2-(2-hydroxyacetyl)oxypropanoate
SMILESCC(OC(=O)CO)C(=O)OCC(COC(=O)C(C)OC(=O)CO)(COC(=O)C(C)OC(=O)CO)COC(=O)C(C)OC(=O)CO
InChIInChI=1S/C25H36O20/c1-13(42-17(30)5-26)21(34)38-9-25(10-39-22(35)14(2)43-18(31)6-27,11-40-23(36)15(3)44-19(32)7-28)12-41-24(37)16(4)45-20(33)8-29/h13-16,26-29H,5-12H2,1-4H3
InChIKeyMALKMKMPUXWTHG-UHFFFAOYSA-N
MW656.54 g/mol
LogP-4.16
Rot. Bonds20

About [3-[2-(2-hydroxyacetyl)oxypropanoyloxy]-2,2-bis[2-(2-hydroxyacetyl)oxypropanoyloxymethyl]propyl] 2-(2-hydroxyacetyl)oxypropanoate

[3-[2-(2-hydroxyacetyl)oxypropanoyloxy]-2,2-bis[2-(2-hydroxyacetyl)oxypropanoyloxymethyl]propyl] 2-(2-hydroxyacetyl)oxypropanoate (PubChem CID 118909267) has the molecular formula C25H36O20 and a molecular weight of 656.54 g/mol. Its IUPAC name is [3-[2-(2-hydroxyacetyl)oxypropanoyloxy]-2,2-bis[2-(2-hydroxyacetyl)oxypropanoyloxymethyl]propyl] 2-(2-hydroxyacetyl)oxypropanoate.

Molecular Properties

Compound Name[3-[2-(2-hydroxyacetyl)oxypropanoyloxy]-2,2-bis[2-(2-hydroxyacetyl)oxypropanoyloxymethyl]propyl] 2-(2-hydroxyacetyl)oxypropanoate
PubChem CID118909267
Molecular FormulaC25H36O20
Molecular Weight656.54 g/mol
Exact Mass656.18
IUPAC Name[3-[2-(2-hydroxyacetyl)oxypropanoyloxy]-2,2-bis[2-(2-hydroxyacetyl)oxypropanoyloxymethyl]propyl] 2-(2-hydroxyacetyl)oxypropanoate
SMILESCC(OC(=O)CO)C(=O)OCC(COC(=O)C(C)OC(=O)CO)(COC(=O)C(C)OC(=O)CO)COC(=O)C(C)OC(=O)CO
InChIInChI=1S/C25H36O20/c1-13(42-17(30)5-26)21(34)38-9-25(10-39-22(35)14(2)43-18(31)6-27,11-40-23(36)15(3)44-19(32)7-28)12-41-24(37)16(4)45-20(33)8-29/h13-16,26-29H,5-12H2,1-4H3
InChIKeyMALKMKMPUXWTHG-UHFFFAOYSA-N
XLogP-4.16
TPSA291.32 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.54
LogP ≤ 5-4.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(hydroxymethyl)propane-1,3-diol;[3-[2-(2-hydroxyacetyl)oxypropanoyloxy]-2,2-bis[2-(2-hydroxyacetyl)oxypropanoyloxymethyl]propyl] 2-(2-hydroxyacetyl)oxypropanoate;2-hydroxypropanoic acid;oxepan-2-one
CID 159211624
2-(3,3-dimethylbutoxy)ethyl 2-(2-hydroxyacetyl)oxypropanoate
CID 176777367
2-(2-hydroxyacetyl)oxypropanoic acid;3-hydroxypropyl 2-(2-hydroxyacetyl)oxypropanoate;methane;propane-1,3-diol
CID 159916580
methane;[1-[3-methoxy-2,2-bis(methoxymethyl)propoxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate
CID 158649110
[3-(2-bromopropanoyloxy)-2,2-bis(2-bromopropanoyloxymethyl)propyl] 2-bromopropanoate
CID 20826094
bis[1-(2-hydroxyethoxy)-1-oxopropan-2-yl] butanedioate
CID 162489298
[2-(3-sulfanylbutanoyloxymethyl)-3-(1-sulfanylethoxycarbonyloxy)-2-(1-sulfanylethoxycarbonyloxymethyl)propyl] 3-sulfanylbutanoate
CID 58143061
4-acetylhept-6-enyl 2-(2-hydroxyacetyl)oxypropanoate
CID 166570891
1-(dimethylamino)ethyl 2-hydroxyacetate
CID 154486667
[3-[3-(2-methylpropylsulfanyl)propanoyloxy]-2-[[3-[3-(2-methylpropylsulfanyl)propanoyloxy]-2,2-bis[3-(2-methylpropylsulfanyl)propanoyloxymethyl]propoxy]methyl]-2-[3-(2-methylpropylsulfanyl)propanoyloxymethyl]propyl] 3-(2-methylpropylsulfanyl)propanoate
CID 140903576
[3-(4,4-dimethyl-3-oxopentan-2-yl)oxy-3-oxopropyl] 2-acetyloxypropanoate
CID 153317884
[1-oxo-1-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylbutanoate
CID 155645532

Frequently Asked Questions

What is the IUPAC name of [3-[2-(2-hydroxyacetyl)oxypropanoyloxy]-2,2-bis[2-(2-hydroxyacetyl)oxypropanoyloxymethyl]propyl] 2-(2-hydroxyacetyl)oxypropanoate?
The IUPAC name of [3-[2-(2-hydroxyacetyl)oxypropanoyloxy]-2,2-bis[2-(2-hydroxyacetyl)oxypropanoyloxymethyl]propyl] 2-(2-hydroxyacetyl)oxypropanoate (CID 118909267) is [3-[2-(2-hydroxyacetyl)oxypropanoyloxy]-2,2-bis[2-(2-hydroxyacetyl)oxypropanoyloxymethyl]propyl] 2-(2-hydroxyacetyl)oxypropanoate.
What is the SMILES notation for [3-[2-(2-hydroxyacetyl)oxypropanoyloxy]-2,2-bis[2-(2-hydroxyacetyl)oxypropanoyloxymethyl]propyl] 2-(2-hydroxyacetyl)oxypropanoate?
The canonical SMILES for [3-[2-(2-hydroxyacetyl)oxypropanoyloxy]-2,2-bis[2-(2-hydroxyacetyl)oxypropanoyloxymethyl]propyl] 2-(2-hydroxyacetyl)oxypropanoate is CC(OC(=O)CO)C(=O)OCC(COC(=O)C(C)OC(=O)CO)(COC(=O)C(C)OC(=O)CO)COC(=O)C(C)OC(=O)CO.
What is the InChIKey of [3-[2-(2-hydroxyacetyl)oxypropanoyloxy]-2,2-bis[2-(2-hydroxyacetyl)oxypropanoyloxymethyl]propyl] 2-(2-hydroxyacetyl)oxypropanoate?
The InChIKey is MALKMKMPUXWTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O20/c1-13(42-17(30)5-26)21(34)38-9-25(10-39-22(35)14(2)43-18(31)6-27,11-40-23(36)15(3)44-19(32)7-28)12-41-24(37)16(4)45-20(33)8-29/h13-16,26-29H,5-12H2,1-4H3.
What are the key properties of [3-[2-(2-hydroxyacetyl)oxypropanoyloxy]-2,2-bis[2-(2-hydroxyacetyl)oxypropanoyloxymethyl]propyl] 2-(2-hydroxyacetyl)oxypropanoate?
[3-[2-(2-hydroxyacetyl)oxypropanoyloxy]-2,2-bis[2-(2-hydroxyacetyl)oxypropanoyloxymethyl]propyl] 2-(2-hydroxyacetyl)oxypropanoate has a molecular weight of 656.54 g/mol, XLogP of -4.16, 20 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2-hydroxyacetyl)oxypropanoyloxy]-2,2-bis[2-(2-hydroxyacetyl)oxypropanoyloxymethyl]propyl] 2-(2-hydroxyacetyl)oxypropanoate is sourced from PubChem (CID 118909267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).