[(2R,3S,4R,5R,6S)-4,5,6-triacetyloxy-3-acetylperoxy-3-hydroxyoxan-2-yl]methyl acetate

C16H22O13 — CID 132917873

IUPAC[(2R,3S,4R,5R,6S)-4,5,6-triacetyloxy-3-acetylperoxy-3-hydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]1(O)OOC(C)=O
InChIInChI=1S/C16H22O13/c1-7(17)23-6-12-16(22,29-28-11(5)21)14(25-9(3)19)13(24-8(2)18)15(27-12)26-10(4)20/h12-15,22H,6H2,1-5H3/t12-,13-,14-,15-,16+/m1/s1
InChIKeyWKRLSMOWUTUUJZ-QCODTGAPSA-N
MW422.34 g/mol
LogP-1.12
Rot. Bonds7

About [(2R,3S,4R,5R,6S)-4,5,6-triacetyloxy-3-acetylperoxy-3-hydroxyoxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-4,5,6-triacetyloxy-3-acetylperoxy-3-hydroxyoxan-2-yl]methyl acetate (PubChem CID 132917873) has the molecular formula C16H22O13 and a molecular weight of 422.34 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-4,5,6-triacetyloxy-3-acetylperoxy-3-hydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-4,5,6-triacetyloxy-3-acetylperoxy-3-hydroxyoxan-2-yl]methyl acetate
PubChem CID132917873
Molecular FormulaC16H22O13
Molecular Weight422.34 g/mol
Exact Mass422.11
IUPAC Name[(2R,3S,4R,5R,6S)-4,5,6-triacetyloxy-3-acetylperoxy-3-hydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]1(O)OOC(C)=O
InChIInChI=1S/C16H22O13/c1-7(17)23-6-12-16(22,29-28-11(5)21)14(25-9(3)19)13(24-8(2)18)15(27-12)26-10(4)20/h12-15,22H,6H2,1-5H3/t12-,13-,14-,15-,16+/m1/s1
InChIKeyWKRLSMOWUTUUJZ-QCODTGAPSA-N
XLogP-1.12
TPSA170.19 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.34
LogP ≤ 5-1.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(3,3,4,5,6-pentaacetyloxyoxan-2-yl)methyl acetate
CID 59841759
[(2R,3R,4S)-4,5-diacetyloxy-3-butoxy-3-hydroxyoxolan-2-yl]methyl acetate
CID 123811631
[(2R,3R,4R,5S)-4,5-diacetyloxy-3-methoxy-3-methyloxolan-2-yl]methyl acetate
CID 70667370
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(3R,6S)-4,5,6-triacetyloxy-3-fluorooxan-2-yl]methyl acetate
CID 134850004
[(2R,3R,4R,5R,6S)-4,5,6-triacetyloxy-3-fluorooxan-2-yl]methyl acetate
CID 102239836

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-4,5,6-triacetyloxy-3-acetylperoxy-3-hydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-4,5,6-triacetyloxy-3-acetylperoxy-3-hydroxyoxan-2-yl]methyl acetate (CID 132917873) is [(2R,3S,4R,5R,6S)-4,5,6-triacetyloxy-3-acetylperoxy-3-hydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-4,5,6-triacetyloxy-3-acetylperoxy-3-hydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-4,5,6-triacetyloxy-3-acetylperoxy-3-hydroxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]1(O)OOC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6S)-4,5,6-triacetyloxy-3-acetylperoxy-3-hydroxyoxan-2-yl]methyl acetate?
The InChIKey is WKRLSMOWUTUUJZ-QCODTGAPSA-N. The full InChI is InChI=1S/C16H22O13/c1-7(17)23-6-12-16(22,29-28-11(5)21)14(25-9(3)19)13(24-8(2)18)15(27-12)26-10(4)20/h12-15,22H,6H2,1-5H3/t12-,13-,14-,15-,16+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-4,5,6-triacetyloxy-3-acetylperoxy-3-hydroxyoxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6S)-4,5,6-triacetyloxy-3-acetylperoxy-3-hydroxyoxan-2-yl]methyl acetate has a molecular weight of 422.34 g/mol, XLogP of -1.12, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-4,5,6-triacetyloxy-3-acetylperoxy-3-hydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 132917873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).