[2-acetyloxy-2-(3,4-diacetyloxy-5-hydroxyoxolan-2-yl)ethyl] acetate

C14H20O10 — CID 85216119

IUPAC[2-acetyloxy-2-(3,4-diacetyloxy-5-hydroxyoxolan-2-yl)ethyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C1OC(O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C14H20O10/c1-6(15)20-5-10(21-7(2)16)11-12(22-8(3)17)13(14(19)24-11)23-9(4)18/h10-14,19H,5H2,1-4H3
InChIKeyXHRCLMPOXDICRJ-UHFFFAOYSA-N
MW348.30 g/mol
LogP-0.94
Rot. Bonds6

About [2-acetyloxy-2-(3,4-diacetyloxy-5-hydroxyoxolan-2-yl)ethyl] acetate

[2-acetyloxy-2-(3,4-diacetyloxy-5-hydroxyoxolan-2-yl)ethyl] acetate (PubChem CID 85216119) has the molecular formula C14H20O10 and a molecular weight of 348.30 g/mol. Its IUPAC name is [2-acetyloxy-2-(3,4-diacetyloxy-5-hydroxyoxolan-2-yl)ethyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-2-(3,4-diacetyloxy-5-hydroxyoxolan-2-yl)ethyl] acetate
PubChem CID85216119
Molecular FormulaC14H20O10
Molecular Weight348.30 g/mol
Exact Mass348.11
IUPAC Name[2-acetyloxy-2-(3,4-diacetyloxy-5-hydroxyoxolan-2-yl)ethyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C1OC(O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C14H20O10/c1-6(15)20-5-10(21-7(2)16)11-12(22-8(3)17)13(14(19)24-11)23-9(4)18/h10-14,19H,5H2,1-4H3
InChIKeyXHRCLMPOXDICRJ-UHFFFAOYSA-N
XLogP-0.94
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 5-0.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-acetyloxy-2-[(2S,3S,4R)-3,4,5-triacetyloxyoxolan-2-yl]ethyl] acetate
CID 11954776
[(2R)-2-acetyloxy-2-[(2R,3S,4R,5S)-3,4-diacetyloxy-5-fluorooxolan-2-yl]ethyl] acetate
CID 23235835
[(2R)-2-acetyloxy-2-[(2S,3S,4R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]ethyl] acetate
CID 22212978
[(2S)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl] acetate
CID 14216846
[2-fluoro-2-[(2S,3S,4S,5S)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]ethyl] acetate
CID 155091236
[2-acetyloxy-2-(3,4-diacetyloxy-5-propoxyoxolan-2-yl)ethyl] acetate
CID 538653
[(2S)-2-[(2R,3R,3aR,6aR)-3-acetyloxy-4-hydroxy-5,5-dimethyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl]-2-acetyloxyethyl] acetate
CID 102012703
[(2R)-2-[(2S,3R,3aR,4R,6aR)-3-acetyloxy-4-hydroxy-5,5-dimethyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl]-2-acetyloxyethyl] acetate
CID 11245335
[(2R)-2-acetyloxy-2-[(2R,3S,4S,5R)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]ethyl] acetate
CID 10741767
[(2R)-2-acetyloxy-2-[(2S,3S,4R,5S)-3,4-diacetyloxy-5-phenylmethoxyoxolan-2-yl]ethyl] acetate
CID 23240591
[2-acetyloxy-2-(3,4-diacetyloxy-5-phenylmethoxyoxolan-2-yl)ethyl] acetate
CID 560999
[2-acetyloxy-2-[3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]ethyl] acetate
CID 72769024

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-2-(3,4-diacetyloxy-5-hydroxyoxolan-2-yl)ethyl] acetate?
The IUPAC name of [2-acetyloxy-2-(3,4-diacetyloxy-5-hydroxyoxolan-2-yl)ethyl] acetate (CID 85216119) is [2-acetyloxy-2-(3,4-diacetyloxy-5-hydroxyoxolan-2-yl)ethyl] acetate.
What is the SMILES notation for [2-acetyloxy-2-(3,4-diacetyloxy-5-hydroxyoxolan-2-yl)ethyl] acetate?
The canonical SMILES for [2-acetyloxy-2-(3,4-diacetyloxy-5-hydroxyoxolan-2-yl)ethyl] acetate is CC(=O)OCC(OC(C)=O)C1OC(O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [2-acetyloxy-2-(3,4-diacetyloxy-5-hydroxyoxolan-2-yl)ethyl] acetate?
The InChIKey is XHRCLMPOXDICRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O10/c1-6(15)20-5-10(21-7(2)16)11-12(22-8(3)17)13(14(19)24-11)23-9(4)18/h10-14,19H,5H2,1-4H3.
What are the key properties of [2-acetyloxy-2-(3,4-diacetyloxy-5-hydroxyoxolan-2-yl)ethyl] acetate?
[2-acetyloxy-2-(3,4-diacetyloxy-5-hydroxyoxolan-2-yl)ethyl] acetate has a molecular weight of 348.30 g/mol, XLogP of -0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-2-(3,4-diacetyloxy-5-hydroxyoxolan-2-yl)ethyl] acetate is sourced from PubChem (CID 85216119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).