[(2S,3S,4S,5S,6R)-2,3-diacetyl-2-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate

C14H20O10 — CID 54299444

IUPAC[(2S,3S,4S,5S,6R)-2,3-diacetyl-2-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@]1(C(C)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@]1(OC(C)=O)C(C)=O
InChIInChI=1S/C14H20O10/c1-6(16)13(22-8(3)18)12(21)11(20)10(5-15)24-14(13,7(2)17)23-9(4)19/h10-12,15,20-21H,5H2,1-4H3/t10-,11-,12+,13-,14+/m1/s1
InChIKeySDDVCDGTCPUZFA-RGDJUOJXSA-N
MW348.30 g/mol
LogP-2.16
Rot. Bonds5

About [(2S,3S,4S,5S,6R)-2,3-diacetyl-2-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate

[(2S,3S,4S,5S,6R)-2,3-diacetyl-2-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate (PubChem CID 54299444) has the molecular formula C14H20O10 and a molecular weight of 348.30 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6R)-2,3-diacetyl-2-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5S,6R)-2,3-diacetyl-2-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
PubChem CID54299444
Molecular FormulaC14H20O10
Molecular Weight348.30 g/mol
Exact Mass348.11
IUPAC Name[(2S,3S,4S,5S,6R)-2,3-diacetyl-2-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@]1(C(C)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@]1(OC(C)=O)C(C)=O
InChIInChI=1S/C14H20O10/c1-6(16)13(22-8(3)18)12(21)11(20)10(5-15)24-14(13,7(2)17)23-9(4)19/h10-12,15,20-21H,5H2,1-4H3/t10-,11-,12+,13-,14+/m1/s1
InChIKeySDDVCDGTCPUZFA-RGDJUOJXSA-N
XLogP-2.16
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 5-2.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(2S,3S,4S,5S,6R)-2,3-diacetyl-2-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate with MolForge

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Related Compounds

[(3S,4S,5R)-2,3-diacetyl-2-acetyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 20765489
[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl] acetate
CID 67642671
[(2S,3S,4S,5R,6R)-2,3,4-triacetyl-3-acetyloxy-2-[(2R,3R,4R,5R,6R)-3,4-diacetyl-4-acetyloxy-5,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 22822747
1-[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]ethanone
CID 141190126
1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone
CID 140998666
1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-2-yl]ethanone
CID 141355498
[(2S,4R,5S,6R)-2-chloro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate
CID 142625830
1-[(3R,4S,5S,6R)-2-bromo-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone
CID 141213691
1-[(2R,3R,4S,5S,6R)-3-amino-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone
CID 140653624
[(2R,3R,4S,5S,6R)-2-acetyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 69461362
(3R,4S,5S,6R)-2-ethoxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid
CID 121362213
1-[(2S,3S,4S,5R,6R)-6-chloro-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-1-hydroxypropan-2-one
CID 141169670

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S,6R)-2,3-diacetyl-2-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4S,5S,6R)-2,3-diacetyl-2-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate (CID 54299444) is [(2S,3S,4S,5S,6R)-2,3-diacetyl-2-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4S,5S,6R)-2,3-diacetyl-2-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4S,5S,6R)-2,3-diacetyl-2-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate is CC(=O)O[C@@]1(C(C)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@]1(OC(C)=O)C(C)=O.
What is the InChIKey of [(2S,3S,4S,5S,6R)-2,3-diacetyl-2-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?
The InChIKey is SDDVCDGTCPUZFA-RGDJUOJXSA-N. The full InChI is InChI=1S/C14H20O10/c1-6(16)13(22-8(3)18)12(21)11(20)10(5-15)24-14(13,7(2)17)23-9(4)19/h10-12,15,20-21H,5H2,1-4H3/t10-,11-,12+,13-,14+/m1/s1.
What are the key properties of [(2S,3S,4S,5S,6R)-2,3-diacetyl-2-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?
[(2S,3S,4S,5S,6R)-2,3-diacetyl-2-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate has a molecular weight of 348.30 g/mol, XLogP of -2.16, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S,6R)-2,3-diacetyl-2-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 54299444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).