[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate

C12H18O8 — CID 129207028

IUPAC[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate
SMILESCO[C@@H]1O[C@@H](COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C12H18O8/c1-6(13)17-5-9-10(18-7(2)14)11(19-8(3)15)12(16-4)20-9/h9-12H,5H2,1-4H3/t9-,10?,11?,12+/m0/s1
InChIKeyRUSRQHXGPHZZNI-WNYYMSAVSA-N
MW290.27 g/mol
LogP-0.22
Rot. Bonds5

About [(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate

[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate (PubChem CID 129207028) has the molecular formula C12H18O8 and a molecular weight of 290.27 g/mol. Its IUPAC name is [(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate
PubChem CID129207028
Molecular FormulaC12H18O8
Molecular Weight290.27 g/mol
Exact Mass290.10
IUPAC Name[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate
SMILESCO[C@@H]1O[C@@H](COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C12H18O8/c1-6(13)17-5-9-10(18-7(2)14)11(19-8(3)15)12(16-4)20-9/h9-12H,5H2,1-4H3/t9-,10?,11?,12+/m0/s1
InChIKeyRUSRQHXGPHZZNI-WNYYMSAVSA-N
XLogP-0.22
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 71771975
[(3R,4S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 70864054
[(3R,4S,5R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050229
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 2795017
[(3R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050578
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 10416815
[(2R,3R,4S,5S,6S)-5-acetyloxy-3,4,6-trimethoxyoxan-2-yl]methyl acetate
CID 22214452
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 10055035
[(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
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 11045418
[3-acetyloxy-6-methoxy-4,5-bis(trimethylsilyloxy)oxan-2-yl]methyl acetate
CID 609191

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate (CID 129207028) is [(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate is CO[C@@H]1O[C@@H](COC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate?
The InChIKey is RUSRQHXGPHZZNI-WNYYMSAVSA-N. The full InChI is InChI=1S/C12H18O8/c1-6(13)17-5-9-10(18-7(2)14)11(19-8(3)15)12(16-4)20-9/h9-12H,5H2,1-4H3/t9-,10?,11?,12+/m0/s1.
What are the key properties of [(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate?
[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate has a molecular weight of 290.27 g/mol, XLogP of -0.22, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 129207028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).