[(4S,5R,6R)-4,5,6-triacetyloxyoxan-2-yl]methyl acetate

C14H20O9 — CID 170261667

IUPAC[(4S,5R,6R)-4,5,6-triacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)O1
InChIInChI=1S/C14H20O9/c1-7(15)19-6-11-5-12(20-8(2)16)13(21-9(3)17)14(23-11)22-10(4)18/h11-14H,5-6H2,1-4H3/t11?,12-,13+,14-/m0/s1
InChIKeyWQNDYJWDSVZMLI-GSPSYOTPSA-N
MW332.31 g/mol
LogP0.09
Rot. Bonds5

About [(4S,5R,6R)-4,5,6-triacetyloxyoxan-2-yl]methyl acetate

[(4S,5R,6R)-4,5,6-triacetyloxyoxan-2-yl]methyl acetate (PubChem CID 170261667) has the molecular formula C14H20O9 and a molecular weight of 332.31 g/mol. Its IUPAC name is [(4S,5R,6R)-4,5,6-triacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(4S,5R,6R)-4,5,6-triacetyloxyoxan-2-yl]methyl acetate
PubChem CID170261667
Molecular FormulaC14H20O9
Molecular Weight332.31 g/mol
Exact Mass332.11
IUPAC Name[(4S,5R,6R)-4,5,6-triacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)O1
InChIInChI=1S/C14H20O9/c1-7(15)19-6-11-5-12(20-8(2)16)13(21-9(3)17)14(23-11)22-10(4)18/h11-14H,5-6H2,1-4H3/t11?,12-,13+,14-/m0/s1
InChIKeyWQNDYJWDSVZMLI-GSPSYOTPSA-N
XLogP0.09
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5S)-4,5-diacetyloxyoxolan-2-yl]methyl acetate
CID 144683652
[4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 550322
[(2S,4S,5R,6S)-4,5-diacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 57268816
(4,6-diacetyloxy-5-azidooxan-2-yl)methyl acetate
CID 71182508
[(2R,3R,4S,5R,6S)-6-acetyloxy-3-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4S,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 24750433
(5-acetamido-4-acetyloxy-6-methoxyoxan-2-yl)methyl acetate
CID 121353630
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[4-acetyloxy-5-amino-6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 70994853
[(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,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079

Frequently Asked Questions

What is the IUPAC name of [(4S,5R,6R)-4,5,6-triacetyloxyoxan-2-yl]methyl acetate?
The IUPAC name of [(4S,5R,6R)-4,5,6-triacetyloxyoxan-2-yl]methyl acetate (CID 170261667) is [(4S,5R,6R)-4,5,6-triacetyloxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(4S,5R,6R)-4,5,6-triacetyloxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(4S,5R,6R)-4,5,6-triacetyloxyoxan-2-yl]methyl acetate is CC(=O)OCC1C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)O1.
What is the InChIKey of [(4S,5R,6R)-4,5,6-triacetyloxyoxan-2-yl]methyl acetate?
The InChIKey is WQNDYJWDSVZMLI-GSPSYOTPSA-N. The full InChI is InChI=1S/C14H20O9/c1-7(15)19-6-11-5-12(20-8(2)16)13(21-9(3)17)14(23-11)22-10(4)18/h11-14H,5-6H2,1-4H3/t11?,12-,13+,14-/m0/s1.
What are the key properties of [(4S,5R,6R)-4,5,6-triacetyloxyoxan-2-yl]methyl acetate?
[(4S,5R,6R)-4,5,6-triacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 332.31 g/mol, XLogP of 0.09, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R,6R)-4,5,6-triacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 170261667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).