[2-acetyloxy-2-[3,4,5-triacetyloxy-5-(1,2-diacetyloxyethyl)oxolan-2-yl]ethyl] acetate

C22H30O15 — CID 540981

IUPAC[2-acetyloxy-2-[3,4,5-triacetyloxy-5-(1,2-diacetyloxyethyl)oxolan-2-yl]ethyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C1OC(OC(C)=O)(C(COC(C)=O)OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C22H30O15/c1-10(23)30-8-17(32-12(3)25)19-20(34-14(5)27)21(35-15(6)28)22(37-19,36-16(7)29)18(33-13(4)26)9-31-11(2)24/h17-21H,8-9H2,1-7H3
InChIKeyDVOREQHWFNKZOI-UHFFFAOYSA-N
MW534.47 g/mol
LogP-0.50
Rot. Bonds11

About [2-acetyloxy-2-[3,4,5-triacetyloxy-5-(1,2-diacetyloxyethyl)oxolan-2-yl]ethyl] acetate

[2-acetyloxy-2-[3,4,5-triacetyloxy-5-(1,2-diacetyloxyethyl)oxolan-2-yl]ethyl] acetate (PubChem CID 540981) has the molecular formula C22H30O15 and a molecular weight of 534.47 g/mol. Its IUPAC name is [2-acetyloxy-2-[3,4,5-triacetyloxy-5-(1,2-diacetyloxyethyl)oxolan-2-yl]ethyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-2-[3,4,5-triacetyloxy-5-(1,2-diacetyloxyethyl)oxolan-2-yl]ethyl] acetate
PubChem CID540981
Molecular FormulaC22H30O15
Molecular Weight534.47 g/mol
Exact Mass534.16
IUPAC Name[2-acetyloxy-2-[3,4,5-triacetyloxy-5-(1,2-diacetyloxyethyl)oxolan-2-yl]ethyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C1OC(OC(C)=O)(C(COC(C)=O)OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C22H30O15/c1-10(23)30-8-17(32-12(3)25)19-20(34-14(5)27)21(35-15(6)28)22(37-19,36-16(7)29)18(33-13(4)26)9-31-11(2)24/h17-21H,8-9H2,1-7H3
InChIKeyDVOREQHWFNKZOI-UHFFFAOYSA-N
XLogP-0.50
TPSA193.33 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.47
LogP ≤ 5-0.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

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CID 539123
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CID 10623828
Methyl 2,3,4,6,7-penta-O-acetylheptopyranoside
CID 220193
beta-D-xylo-Hexofuranose, pentapropanoate, (5xi)-
CID 9868864
1,4,5-tri-O-acetyl-2-O-methyl-3,6-anhydrogalactitol
CID 129690759
[2-acetoxy-2-[(2S,3S,4R,5R)-3,4-diacetoxy-5-[2-[(2S,3S,4R,5R)-3,4-dimethoxy-5-octoxy-tetrahydrofuran-2-yl]-2-methoxy-ethoxy]tetrahydrofuran-2-yl]ethyl] acetate
CID 482606
L-glycero-alpha-D-manno-Heptopyranose 1,2,3,4,6,7-Hexaacetate
CID 11408602
D-Galactofuranose Pentaacetate
CID 11954776
penta-O-acetyl-d-glucofuranose
CID 129829640
[(3R,6S)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]methyl acetate
CID 135018399
1,4-Anhydro-D-glucitol tetraacetate
CID 103857

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-2-[3,4,5-triacetyloxy-5-(1,2-diacetyloxyethyl)oxolan-2-yl]ethyl] acetate?
The IUPAC name of [2-acetyloxy-2-[3,4,5-triacetyloxy-5-(1,2-diacetyloxyethyl)oxolan-2-yl]ethyl] acetate (CID 540981) is [2-acetyloxy-2-[3,4,5-triacetyloxy-5-(1,2-diacetyloxyethyl)oxolan-2-yl]ethyl] acetate.
What is the SMILES notation for [2-acetyloxy-2-[3,4,5-triacetyloxy-5-(1,2-diacetyloxyethyl)oxolan-2-yl]ethyl] acetate?
The canonical SMILES for [2-acetyloxy-2-[3,4,5-triacetyloxy-5-(1,2-diacetyloxyethyl)oxolan-2-yl]ethyl] acetate is CC(=O)OCC(OC(C)=O)C1OC(OC(C)=O)(C(COC(C)=O)OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [2-acetyloxy-2-[3,4,5-triacetyloxy-5-(1,2-diacetyloxyethyl)oxolan-2-yl]ethyl] acetate?
The InChIKey is DVOREQHWFNKZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O15/c1-10(23)30-8-17(32-12(3)25)19-20(34-14(5)27)21(35-15(6)28)22(37-19,36-16(7)29)18(33-13(4)26)9-31-11(2)24/h17-21H,8-9H2,1-7H3.
What are the key properties of [2-acetyloxy-2-[3,4,5-triacetyloxy-5-(1,2-diacetyloxyethyl)oxolan-2-yl]ethyl] acetate?
[2-acetyloxy-2-[3,4,5-triacetyloxy-5-(1,2-diacetyloxyethyl)oxolan-2-yl]ethyl] acetate has a molecular weight of 534.47 g/mol, XLogP of -0.50, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-2-[3,4,5-triacetyloxy-5-(1,2-diacetyloxyethyl)oxolan-2-yl]ethyl] acetate is sourced from PubChem (CID 540981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).