[(2S,5S)-4,5-diacetyloxyoxolan-2-yl]methyl acetate

C11H16O7 — CID 144683652

IUPAC[(2S,5S)-4,5-diacetyloxyoxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CC(OC(C)=O)[C@H](OC(C)=O)O1
InChIInChI=1S/C11H16O7/c1-6(12)15-5-9-4-10(16-7(2)13)11(18-9)17-8(3)14/h9-11H,4-5H2,1-3H3/t9-,10?,11+/m0/s1
InChIKeyMJDHNUNTWAOQPO-KHUXNXPUSA-N
MW260.24 g/mol
LogP0.16
Rot. Bonds4

About [(2S,5S)-4,5-diacetyloxyoxolan-2-yl]methyl acetate

[(2S,5S)-4,5-diacetyloxyoxolan-2-yl]methyl acetate (PubChem CID 144683652) has the molecular formula C11H16O7 and a molecular weight of 260.24 g/mol. Its IUPAC name is [(2S,5S)-4,5-diacetyloxyoxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,5S)-4,5-diacetyloxyoxolan-2-yl]methyl acetate
PubChem CID144683652
Molecular FormulaC11H16O7
Molecular Weight260.24 g/mol
Exact Mass260.09
IUPAC Name[(2S,5S)-4,5-diacetyloxyoxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CC(OC(C)=O)[C@H](OC(C)=O)O1
InChIInChI=1S/C11H16O7/c1-6(12)15-5-9-4-10(16-7(2)13)11(18-9)17-8(3)14/h9-11H,4-5H2,1-3H3/t9-,10?,11+/m0/s1
InChIKeyMJDHNUNTWAOQPO-KHUXNXPUSA-N
XLogP0.16
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(4S,5R,6R)-4,5,6-triacetyloxyoxan-2-yl]methyl acetate
CID 170261667
(4,6-diacetyloxy-5-azidooxan-2-yl)methyl acetate
CID 71182508
[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
(5-acetamido-4-acetyloxy-6-methoxyoxan-2-yl)methyl acetate
CID 121353630
[4-acetyloxy-5-amino-6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 70994853
[(3R,5R)-2-acetyloxy-5-(azidomethyl)oxolan-3-yl] acetate
CID 91093557
(4-hydroxyoxetan-2-yl)methyl acetate
CID 67977653
[(2S)-4-hydroxyoxetan-2-yl]methyl acetate
CID 67977655
(5-acetyloxy-6-hydroxyoxan-2-yl)methyl acetate
CID 142113480
CID 88574739
CID 88574739
[(5S,7aS)-7-acetyloxy-3-methyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate;acetic acid
CID 142342506

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-4,5-diacetyloxyoxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,5S)-4,5-diacetyloxyoxolan-2-yl]methyl acetate (CID 144683652) is [(2S,5S)-4,5-diacetyloxyoxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,5S)-4,5-diacetyloxyoxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,5S)-4,5-diacetyloxyoxolan-2-yl]methyl acetate is CC(=O)OC[C@@H]1CC(OC(C)=O)[C@H](OC(C)=O)O1.
What is the InChIKey of [(2S,5S)-4,5-diacetyloxyoxolan-2-yl]methyl acetate?
The InChIKey is MJDHNUNTWAOQPO-KHUXNXPUSA-N. The full InChI is InChI=1S/C11H16O7/c1-6(12)15-5-9-4-10(16-7(2)13)11(18-9)17-8(3)14/h9-11H,4-5H2,1-3H3/t9-,10?,11+/m0/s1.
What are the key properties of [(2S,5S)-4,5-diacetyloxyoxolan-2-yl]methyl acetate?
[(2S,5S)-4,5-diacetyloxyoxolan-2-yl]methyl acetate has a molecular weight of 260.24 g/mol, XLogP of 0.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-4,5-diacetyloxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 144683652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).