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

C16H22O11 — CID 53487899

IUPAC[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](OC(C)=O)C(OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C16H22O11/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21/h12-16H,6H2,1-5H3/t12?,13-,14-,15?,16+/m0/s1
InChIKeyLPTITAGPBXDDGR-BEBHXBEKSA-N
MW390.34 g/mol
LogP-0.37
Rot. Bonds6

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

[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate (PubChem CID 53487899) has the molecular formula C16H22O11 and a molecular weight of 390.34 g/mol. Its IUPAC name is [(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
PubChem CID53487899
Molecular FormulaC16H22O11
Molecular Weight390.34 g/mol
Exact Mass390.12
IUPAC Name[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](OC(C)=O)C(OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C16H22O11/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21/h12-16H,6H2,1-5H3/t12?,13-,14-,15?,16+/m0/s1
InChIKeyLPTITAGPBXDDGR-BEBHXBEKSA-N
XLogP-0.37
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.34
LogP ≤ 5-0.37
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

[(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
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702
[(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
[4,5-diacetyloxy-3-[3,4-diacetyloxy-6-(acetyloxymethyl)-5-[3,4-diacetyloxy-6-(acetyloxymethyl)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 4202042
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 54120661
[(2R,3R,4S,5S)-4,5,6-triacetyloxy-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 71752394
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4R,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 162998935
[(3R,4S)-4,5,6-triacetyloxy-3-[(2S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 70959983
[(2R,4S,5R,6S)-4,5,6-triacetyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 21039540

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate?
The IUPAC name of [(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate (CID 53487899) is [(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](OC(C)=O)C(OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate?
The InChIKey is LPTITAGPBXDDGR-BEBHXBEKSA-N. The full InChI is InChI=1S/C16H22O11/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21/h12-16H,6H2,1-5H3/t12?,13-,14-,15?,16+/m0/s1.
What are the key properties of [(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate?
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 390.34 g/mol, XLogP of -0.37, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 53487899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).