2-[2-[3-[2-(2-acetyloxyethoxycarbonyloxy)propoxycarbonyloxy]-2-hydroxypropoxy]carbonyloxypropoxycarbonyloxy]ethyl acetate

C21H32O17 — CID 20674352

IUPAC2-[2-[3-[2-(2-acetyloxyethoxycarbonyloxy)propoxycarbonyloxy]-2-hydroxypropoxy]carbonyloxypropoxycarbonyloxy]ethyl acetate
SMILESCC(=O)OCCOC(=O)OCC(C)OC(=O)OCC(O)COC(=O)OCC(C)OC(=O)OCCOC(C)=O
InChIInChI=1S/C21H32O17/c1-13(37-20(27)32-8-6-30-16(4)23)10-34-19(26)35-11-17(24)12-36-21(28)38-14(2)9-33-18(25)31-7-5-29-15(3)22/h13-14,17,24H,5-12H2,1-4H3
InChIKeyRVQSSNHVJSUION-UHFFFAOYSA-N
MW556.47 g/mol
LogP0.86
Rot. Bonds16

About 2-[2-[3-[2-(2-acetyloxyethoxycarbonyloxy)propoxycarbonyloxy]-2-hydroxypropoxy]carbonyloxypropoxycarbonyloxy]ethyl acetate

2-[2-[3-[2-(2-acetyloxyethoxycarbonyloxy)propoxycarbonyloxy]-2-hydroxypropoxy]carbonyloxypropoxycarbonyloxy]ethyl acetate (PubChem CID 20674352) has the molecular formula C21H32O17 and a molecular weight of 556.47 g/mol. Its IUPAC name is 2-[2-[3-[2-(2-acetyloxyethoxycarbonyloxy)propoxycarbonyloxy]-2-hydroxypropoxy]carbonyloxypropoxycarbonyloxy]ethyl acetate.

Molecular Properties

Compound Name2-[2-[3-[2-(2-acetyloxyethoxycarbonyloxy)propoxycarbonyloxy]-2-hydroxypropoxy]carbonyloxypropoxycarbonyloxy]ethyl acetate
PubChem CID20674352
Molecular FormulaC21H32O17
Molecular Weight556.47 g/mol
Exact Mass556.16
IUPAC Name2-[2-[3-[2-(2-acetyloxyethoxycarbonyloxy)propoxycarbonyloxy]-2-hydroxypropoxy]carbonyloxypropoxycarbonyloxy]ethyl acetate
SMILESCC(=O)OCCOC(=O)OCC(C)OC(=O)OCC(O)COC(=O)OCC(C)OC(=O)OCCOC(C)=O
InChIInChI=1S/C21H32O17/c1-13(37-20(27)32-8-6-30-16(4)23)10-34-19(26)35-11-17(24)12-36-21(28)38-14(2)9-33-18(25)31-7-5-29-15(3)22/h13-14,17,24H,5-12H2,1-4H3
InChIKeyRVQSSNHVJSUION-UHFFFAOYSA-N
XLogP0.86
TPSA214.95 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.47
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

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

Lactate oxygen carbon water
CID 129712306
[3-[3-(3-Acetyloxy-2-hydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] acetate
CID 18721073
1-[1-[2-[3-Hydroxy-2-(2-hydroxypropoxy)propoxy]carbonyloxypropoxycarbonyloxy]-3-methoxypropan-2-yl]oxypropan-2-yl acetate
CID 18965869
2-[3-Hydroxy-2-(2-hydroxypropoxy)propoxy]carbonyloxypropyl [2-(2-hydroxypropoxy)-3-methoxypropyl] carbonate
CID 18965870
2,3-Diacetyloxypropyl acetate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 19888025
2-(2-Acetyloxyethoxymethoxy)ethyl acetate;2-[2,3-bis(2-acetyloxyethoxy)propoxy]ethyl acetate;2-methoxyethyl acetate
CID 53717104
2-(2-Acetyloxyethoxymethoxy)ethyl acetate;2-[2,3-bis(2-acetyloxyethoxy)propoxy]ethyl acetate;methoxymethyl acetate
CID 54075812
[1-[2-Methoxy-3-(1-oxo-1-propoxypropan-2-yl)oxycarbonyloxypropoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate
CID 57823980
1-[3-[1-(2-Hydroxypropanoyloxy)ethoxy]-2,2-bis[1-(2-hydroxypropanoyloxy)ethoxymethyl]propoxy]ethyl 2-hydroxypropanoate
CID 58307832
2-[2-(2-Hydroxyethoxy)propoxycarbonyloxy]propyl acetate
CID 58422654
1-(2-Hydroxypropoxycarbonyloxy)propan-2-yl acetate
CID 58422674
[3-(2-Hydroxypropoxycarbonyloxy)-2-methylpropyl] acetate
CID 58443856

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-(2-acetyloxyethoxycarbonyloxy)propoxycarbonyloxy]-2-hydroxypropoxy]carbonyloxypropoxycarbonyloxy]ethyl acetate?
The IUPAC name of 2-[2-[3-[2-(2-acetyloxyethoxycarbonyloxy)propoxycarbonyloxy]-2-hydroxypropoxy]carbonyloxypropoxycarbonyloxy]ethyl acetate (CID 20674352) is 2-[2-[3-[2-(2-acetyloxyethoxycarbonyloxy)propoxycarbonyloxy]-2-hydroxypropoxy]carbonyloxypropoxycarbonyloxy]ethyl acetate.
What is the SMILES notation for 2-[2-[3-[2-(2-acetyloxyethoxycarbonyloxy)propoxycarbonyloxy]-2-hydroxypropoxy]carbonyloxypropoxycarbonyloxy]ethyl acetate?
The canonical SMILES for 2-[2-[3-[2-(2-acetyloxyethoxycarbonyloxy)propoxycarbonyloxy]-2-hydroxypropoxy]carbonyloxypropoxycarbonyloxy]ethyl acetate is CC(=O)OCCOC(=O)OCC(C)OC(=O)OCC(O)COC(=O)OCC(C)OC(=O)OCCOC(C)=O.
What is the InChIKey of 2-[2-[3-[2-(2-acetyloxyethoxycarbonyloxy)propoxycarbonyloxy]-2-hydroxypropoxy]carbonyloxypropoxycarbonyloxy]ethyl acetate?
The InChIKey is RVQSSNHVJSUION-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O17/c1-13(37-20(27)32-8-6-30-16(4)23)10-34-19(26)35-11-17(24)12-36-21(28)38-14(2)9-33-18(25)31-7-5-29-15(3)22/h13-14,17,24H,5-12H2,1-4H3.
What are the key properties of 2-[2-[3-[2-(2-acetyloxyethoxycarbonyloxy)propoxycarbonyloxy]-2-hydroxypropoxy]carbonyloxypropoxycarbonyloxy]ethyl acetate?
2-[2-[3-[2-(2-acetyloxyethoxycarbonyloxy)propoxycarbonyloxy]-2-hydroxypropoxy]carbonyloxypropoxycarbonyloxy]ethyl acetate has a molecular weight of 556.47 g/mol, XLogP of 0.86, 16 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-(2-acetyloxyethoxycarbonyloxy)propoxycarbonyloxy]-2-hydroxypropoxy]carbonyloxypropoxycarbonyloxy]ethyl acetate is sourced from PubChem (CID 20674352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).