[(3S,4S,5S,6S)-4,5-diacetyloxy-6-(hydroxymethyl)oxan-3-yl] acetate

C12H18O8 — CID 153365112

IUPAC[(3S,4S,5S,6S)-4,5-diacetyloxy-6-(hydroxymethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)CO[C@H]1CO
InChIInChI=1S/C12H18O8/c1-6(14)18-10-5-17-9(4-13)11(19-7(2)15)12(10)20-8(3)16/h9-13H,4-5H2,1-3H3/t9-,10-,11-,12-/m0/s1
InChIKeyMSLMMJPJYIXZTN-BJDJZHNGSA-N
MW290.27 g/mol
LogP-0.83
Rot. Bonds4

About [(3S,4S,5S,6S)-4,5-diacetyloxy-6-(hydroxymethyl)oxan-3-yl] acetate

[(3S,4S,5S,6S)-4,5-diacetyloxy-6-(hydroxymethyl)oxan-3-yl] acetate (PubChem CID 153365112) has the molecular formula C12H18O8 and a molecular weight of 290.27 g/mol. Its IUPAC name is [(3S,4S,5S,6S)-4,5-diacetyloxy-6-(hydroxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5S,6S)-4,5-diacetyloxy-6-(hydroxymethyl)oxan-3-yl] acetate
PubChem CID153365112
Molecular FormulaC12H18O8
Molecular Weight290.27 g/mol
Exact Mass290.10
IUPAC Name[(3S,4S,5S,6S)-4,5-diacetyloxy-6-(hydroxymethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)CO[C@H]1CO
InChIInChI=1S/C12H18O8/c1-6(14)18-10-5-17-9(4-13)11(19-7(2)15)12(10)20-8(3)16/h9-13H,4-5H2,1-3H3/t9-,10-,11-,12-/m0/s1
InChIKeyMSLMMJPJYIXZTN-BJDJZHNGSA-N
XLogP-0.83
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4S,5R,6R)-4-acetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 175284173
[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(methoxymethyl)oxan-3-yl] acetate
CID 6428058
[(3R,4R,5R,6S)-4,5-diacetyloxy-6-propyloxan-3-yl] acetate
CID 173417259
[5-(hydroxymethyl)-4-methyloxolan-3-yl] acetate
CID 23562379
[2-(hydroxymethyl)-4-methyloxolan-3-yl] acetate
CID 23562413
[(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 21336534
[4-acetyloxy-5-(methoxymethyl)oxolan-3-yl] acetate
CID 526631
[(2R)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 70902422
[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258
[(3R,4R,5R,6S)-4,5-diacetyloxy-6-hydroxyoxan-3-yl] acetate
CID 11346418
[(4S,5R,6S)-4,5-diacetyloxy-6-methyloxan-3-yl] acetate
CID 163908102
[(3R,4R,5S,6R)-4,5-diacetyloxy-6-hydroxyoxan-3-yl] acetate
CID 26280917

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5S,6S)-4,5-diacetyloxy-6-(hydroxymethyl)oxan-3-yl] acetate?
The IUPAC name of [(3S,4S,5S,6S)-4,5-diacetyloxy-6-(hydroxymethyl)oxan-3-yl] acetate (CID 153365112) is [(3S,4S,5S,6S)-4,5-diacetyloxy-6-(hydroxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(3S,4S,5S,6S)-4,5-diacetyloxy-6-(hydroxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [(3S,4S,5S,6S)-4,5-diacetyloxy-6-(hydroxymethyl)oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)CO[C@H]1CO.
What is the InChIKey of [(3S,4S,5S,6S)-4,5-diacetyloxy-6-(hydroxymethyl)oxan-3-yl] acetate?
The InChIKey is MSLMMJPJYIXZTN-BJDJZHNGSA-N. The full InChI is InChI=1S/C12H18O8/c1-6(14)18-10-5-17-9(4-13)11(19-7(2)15)12(10)20-8(3)16/h9-13H,4-5H2,1-3H3/t9-,10-,11-,12-/m0/s1.
What are the key properties of [(3S,4S,5S,6S)-4,5-diacetyloxy-6-(hydroxymethyl)oxan-3-yl] acetate?
[(3S,4S,5S,6S)-4,5-diacetyloxy-6-(hydroxymethyl)oxan-3-yl] acetate has a molecular weight of 290.27 g/mol, XLogP of -0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5S,6S)-4,5-diacetyloxy-6-(hydroxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 153365112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).