[(2S)-3-[2,3-bis(4-oxopentanoyloxy)propoxy]-2-(4-oxopentanoyloxy)propyl] 4-oxopentanoate

C26H38O13 — CID 89340517

IUPAC[(2S)-3-[2,3-bis(4-oxopentanoyloxy)propoxy]-2-(4-oxopentanoyloxy)propyl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)OCC(COC[C@@H](COC(=O)CCC(C)=O)OC(=O)CCC(C)=O)OC(=O)CCC(C)=O
InChIInChI=1S/C26H38O13/c1-17(27)5-9-23(31)36-15-21(38-25(33)11-7-19(3)29)13-35-14-22(39-26(34)12-8-20(4)30)16-37-24(32)10-6-18(2)28/h21-22H,5-16H2,1-4H3/t21-,22?/m0/s1
InChIKeyUEMUVTFGHPFECO-HMTLIYDFSA-N
MW558.58 g/mol
LogP1.39
Rot. Bonds22

About [(2S)-3-[2,3-bis(4-oxopentanoyloxy)propoxy]-2-(4-oxopentanoyloxy)propyl] 4-oxopentanoate

[(2S)-3-[2,3-bis(4-oxopentanoyloxy)propoxy]-2-(4-oxopentanoyloxy)propyl] 4-oxopentanoate (PubChem CID 89340517) has the molecular formula C26H38O13 and a molecular weight of 558.58 g/mol. Its IUPAC name is [(2S)-3-[2,3-bis(4-oxopentanoyloxy)propoxy]-2-(4-oxopentanoyloxy)propyl] 4-oxopentanoate.

Molecular Properties

Compound Name[(2S)-3-[2,3-bis(4-oxopentanoyloxy)propoxy]-2-(4-oxopentanoyloxy)propyl] 4-oxopentanoate
PubChem CID89340517
Molecular FormulaC26H38O13
Molecular Weight558.58 g/mol
Exact Mass558.23
IUPAC Name[(2S)-3-[2,3-bis(4-oxopentanoyloxy)propoxy]-2-(4-oxopentanoyloxy)propyl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)OCC(COC[C@@H](COC(=O)CCC(C)=O)OC(=O)CCC(C)=O)OC(=O)CCC(C)=O
InChIInChI=1S/C26H38O13/c1-17(27)5-9-23(31)36-15-21(38-25(33)11-7-19(3)29)13-35-14-22(39-26(34)12-8-20(4)30)16-37-24(32)10-6-18(2)28/h21-22H,5-16H2,1-4H3/t21-,22?/m0/s1
InChIKeyUEMUVTFGHPFECO-HMTLIYDFSA-N
XLogP1.39
TPSA182.71 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.58
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2S)-3-[2,3-bis(4-oxopentanoyloxy)propoxy]-2-(4-oxopentanoyloxy)propyl] 4-oxopentanoate with MolForge

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Related Compounds

[3-hydroxy-2-(4-oxopentanoyloxy)propyl] 4-oxopentanoate
CID 87103100
[2-butanoyloxy-3-[2,3-di(butanoyloxy)propoxy]propyl] butanoate
CID 551549
[1-(2,3-dihydroxypropoxy)-3-hydroxypropan-2-yl] 4-oxopentanoate
CID 87103287
[(2S)-2-hexadecanoyloxy-3-tridecanoyloxypropyl] nonadecanoate
CID 131805893
(2-nonadecanoyloxy-3-tridecanoyloxypropyl) nonadecanoate
CID 138194473
(2-icosanoyloxy-3-pentadecanoyloxypropyl) heptacosanoate
CID 165202860
[(2R)-1-dodecanoyloxy-3-tetradecanoyloxypropan-2-yl] octadecanoate
CID 131808321
2,3-di(hexadecanoyloxy)propyl tricosanoate
CID 165193345
[(2R)-2,3-di(octanoyloxy)propyl] nonadecanoate
CID 131817614
(2-heptadecanoyloxy-3-pentadecanoyloxypropyl) pentatriacontanoate
CID 165212006
1,3-di(tetradecanoyloxy)propan-2-yl icosanoate
CID 131753323
[(2R)-3-nonadecanoyloxy-2-tridecanoyloxypropyl] docosanoate
CID 131775058

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[2,3-bis(4-oxopentanoyloxy)propoxy]-2-(4-oxopentanoyloxy)propyl] 4-oxopentanoate?
The IUPAC name of [(2S)-3-[2,3-bis(4-oxopentanoyloxy)propoxy]-2-(4-oxopentanoyloxy)propyl] 4-oxopentanoate (CID 89340517) is [(2S)-3-[2,3-bis(4-oxopentanoyloxy)propoxy]-2-(4-oxopentanoyloxy)propyl] 4-oxopentanoate.
What is the SMILES notation for [(2S)-3-[2,3-bis(4-oxopentanoyloxy)propoxy]-2-(4-oxopentanoyloxy)propyl] 4-oxopentanoate?
The canonical SMILES for [(2S)-3-[2,3-bis(4-oxopentanoyloxy)propoxy]-2-(4-oxopentanoyloxy)propyl] 4-oxopentanoate is CC(=O)CCC(=O)OCC(COC[C@@H](COC(=O)CCC(C)=O)OC(=O)CCC(C)=O)OC(=O)CCC(C)=O.
What is the InChIKey of [(2S)-3-[2,3-bis(4-oxopentanoyloxy)propoxy]-2-(4-oxopentanoyloxy)propyl] 4-oxopentanoate?
The InChIKey is UEMUVTFGHPFECO-HMTLIYDFSA-N. The full InChI is InChI=1S/C26H38O13/c1-17(27)5-9-23(31)36-15-21(38-25(33)11-7-19(3)29)13-35-14-22(39-26(34)12-8-20(4)30)16-37-24(32)10-6-18(2)28/h21-22H,5-16H2,1-4H3/t21-,22?/m0/s1.
What are the key properties of [(2S)-3-[2,3-bis(4-oxopentanoyloxy)propoxy]-2-(4-oxopentanoyloxy)propyl] 4-oxopentanoate?
[(2S)-3-[2,3-bis(4-oxopentanoyloxy)propoxy]-2-(4-oxopentanoyloxy)propyl] 4-oxopentanoate has a molecular weight of 558.58 g/mol, XLogP of 1.39, 22 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[2,3-bis(4-oxopentanoyloxy)propoxy]-2-(4-oxopentanoyloxy)propyl] 4-oxopentanoate is sourced from PubChem (CID 89340517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).