[(3S,4S,5R)-2,3-diacetyl-2-acetyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate

C13H18O9 — CID 20765489

IUPAC[(3S,4S,5R)-2,3-diacetyl-2-acetyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)OC1(C(C)=O)O[C@H](CO)[C@H](O)[C@]1(OC(C)=O)C(C)=O
InChIInChI=1S/C13H18O9/c1-6(15)12(20-8(3)17)11(19)10(5-14)22-13(12,7(2)16)21-9(4)18/h10-11,14,19H,5H2,1-4H3/t10-,11+,12-,13?/m1/s1
InChIKeyICBHHYDYXAEEIT-DAAZQVBGSA-N
MW318.28 g/mol
LogP-1.52
Rot. Bonds5

About [(3S,4S,5R)-2,3-diacetyl-2-acetyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate

[(3S,4S,5R)-2,3-diacetyl-2-acetyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate (PubChem CID 20765489) has the molecular formula C13H18O9 and a molecular weight of 318.28 g/mol. Its IUPAC name is [(3S,4S,5R)-2,3-diacetyl-2-acetyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5R)-2,3-diacetyl-2-acetyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
PubChem CID20765489
Molecular FormulaC13H18O9
Molecular Weight318.28 g/mol
Exact Mass318.10
IUPAC Name[(3S,4S,5R)-2,3-diacetyl-2-acetyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)OC1(C(C)=O)O[C@H](CO)[C@H](O)[C@]1(OC(C)=O)C(C)=O
InChIInChI=1S/C13H18O9/c1-6(15)12(20-8(3)17)11(19)10(5-14)22-13(12,7(2)16)21-9(4)18/h10-11,14,19H,5H2,1-4H3/t10-,11+,12-,13?/m1/s1
InChIKeyICBHHYDYXAEEIT-DAAZQVBGSA-N
XLogP-1.52
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 5-1.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[(2S,3S,4S,5S,6R)-2,3-diacetyl-2-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 54299444
[(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
[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl] acetate
CID 67642671
[(2S,4R,5S,6R)-2-chloro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate
CID 142625830
[(2R,3R,4S,5S,6R)-2-acetyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 69461362
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
1-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3,4-diphenoxy-2-triethylsilyloxyoxan-2-yl]ethanone
CID 56618541
[(2S,3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2,3-bis(2-methylprop-2-enoyloxy)oxan-4-yl] 2-methylprop-2-enoate
CID 140582376
1-[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]ethanone
CID 141190126
[(2S,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2,3,4-tris(3,4,5-trihydroxybenzoyl)-2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoate
CID 87872422
1-[(3R,4S,5S,6R)-2-bromo-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone
CID 141213691

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R)-2,3-diacetyl-2-acetyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [(3S,4S,5R)-2,3-diacetyl-2-acetyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate (CID 20765489) is [(3S,4S,5R)-2,3-diacetyl-2-acetyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(3S,4S,5R)-2,3-diacetyl-2-acetyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(3S,4S,5R)-2,3-diacetyl-2-acetyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate is CC(=O)OC1(C(C)=O)O[C@H](CO)[C@H](O)[C@]1(OC(C)=O)C(C)=O.
What is the InChIKey of [(3S,4S,5R)-2,3-diacetyl-2-acetyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate?
The InChIKey is ICBHHYDYXAEEIT-DAAZQVBGSA-N. The full InChI is InChI=1S/C13H18O9/c1-6(15)12(20-8(3)17)11(19)10(5-14)22-13(12,7(2)16)21-9(4)18/h10-11,14,19H,5H2,1-4H3/t10-,11+,12-,13?/m1/s1.
What are the key properties of [(3S,4S,5R)-2,3-diacetyl-2-acetyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate?
[(3S,4S,5R)-2,3-diacetyl-2-acetyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate has a molecular weight of 318.28 g/mol, XLogP of -1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R)-2,3-diacetyl-2-acetyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 20765489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).