[(2S,5S)-2,3,5,6-tetraacetyloxyoxan-4-yl] acetate

C15H20O11 — CID 134940268

IUPAC[(2S,5S)-2,3,5,6-tetraacetyloxyoxan-4-yl] acetate
SMILESCC(=O)OC1C(OC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)O[C@H]1OC(C)=O
InChIInChI=1S/C15H20O11/c1-6(16)21-11-12(22-7(2)17)14(24-9(4)19)26-15(25-10(5)20)13(11)23-8(3)18/h11-15H,1-5H3/t11?,12-,13?,14?,15+/m0/s1
InChIKeyZPGQPBAIOFNYIX-TZZMIGRFSA-N
MW376.31 g/mol
LogP-0.41
Rot. Bonds5

About [(2S,5S)-2,3,5,6-tetraacetyloxyoxan-4-yl] acetate

[(2S,5S)-2,3,5,6-tetraacetyloxyoxan-4-yl] acetate (PubChem CID 134940268) has the molecular formula C15H20O11 and a molecular weight of 376.31 g/mol. Its IUPAC name is [(2S,5S)-2,3,5,6-tetraacetyloxyoxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,5S)-2,3,5,6-tetraacetyloxyoxan-4-yl] acetate
PubChem CID134940268
Molecular FormulaC15H20O11
Molecular Weight376.31 g/mol
Exact Mass376.10
IUPAC Name[(2S,5S)-2,3,5,6-tetraacetyloxyoxan-4-yl] acetate
SMILESCC(=O)OC1C(OC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)O[C@H]1OC(C)=O
InChIInChI=1S/C15H20O11/c1-6(16)21-11-12(22-7(2)17)14(24-9(4)19)26-15(25-10(5)20)13(11)23-8(3)18/h11-15H,1-5H3/t11?,12-,13?,14?,15+/m0/s1
InChIKeyZPGQPBAIOFNYIX-TZZMIGRFSA-N
XLogP-0.41
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.31
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70841955
[(2S,4S,5S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 44629963
[(3R,4S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 71196175
[(5S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 126692010
[(2S,3S,5R)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70923261
[(2R,3S,4R,5R,6R)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70005151
[(3S,5R,6R)-3,5-diacetyloxy-2,6-dimethoxyoxan-4-yl] acetate
CID 134937092
[(3S,5R,6S)-2,3,6-triacetyloxy-5-aminooxan-4-yl] acetate
CID 66524143
(3S,4S,6R)-3,4,5,6-tetraacetyloxyoxane-2-carboxylic acid
CID 71189239
[(2R,3S,4S,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 70178929
[(2R,3R,4R,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 34174531
[(2S,3S,4S,5R,6S)-4,5,6-triacetyloxy-2-(bromomethyl)oxan-3-yl] acetate
CID 11384338

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-2,3,5,6-tetraacetyloxyoxan-4-yl] acetate?
The IUPAC name of [(2S,5S)-2,3,5,6-tetraacetyloxyoxan-4-yl] acetate (CID 134940268) is [(2S,5S)-2,3,5,6-tetraacetyloxyoxan-4-yl] acetate.
What is the SMILES notation for [(2S,5S)-2,3,5,6-tetraacetyloxyoxan-4-yl] acetate?
The canonical SMILES for [(2S,5S)-2,3,5,6-tetraacetyloxyoxan-4-yl] acetate is CC(=O)OC1C(OC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)O[C@H]1OC(C)=O.
What is the InChIKey of [(2S,5S)-2,3,5,6-tetraacetyloxyoxan-4-yl] acetate?
The InChIKey is ZPGQPBAIOFNYIX-TZZMIGRFSA-N. The full InChI is InChI=1S/C15H20O11/c1-6(16)21-11-12(22-7(2)17)14(24-9(4)19)26-15(25-10(5)20)13(11)23-8(3)18/h11-15H,1-5H3/t11?,12-,13?,14?,15+/m0/s1.
What are the key properties of [(2S,5S)-2,3,5,6-tetraacetyloxyoxan-4-yl] acetate?
[(2S,5S)-2,3,5,6-tetraacetyloxyoxan-4-yl] acetate has a molecular weight of 376.31 g/mol, XLogP of -0.41, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-2,3,5,6-tetraacetyloxyoxan-4-yl] acetate is sourced from PubChem (CID 134940268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).