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

C13H20O8 — CID 70667370

IUPAC[(2R,3R,4R,5S)-4,5-diacetyloxy-3-methoxy-3-methyloxolan-2-yl]methyl acetate
SMILESCO[C@]1(C)[C@@H](COC(C)=O)O[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H20O8/c1-7(14)18-6-10-13(4,17-5)11(19-8(2)15)12(21-10)20-9(3)16/h10-12H,6H2,1-5H3/t10-,11+,12-,13-/m1/s1
InChIKeyNHOAGNJSDMALOB-YVECIDJPSA-N
MW304.30 g/mol
LogP0.17
Rot. Bonds5

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

[(2R,3R,4R,5S)-4,5-diacetyloxy-3-methoxy-3-methyloxolan-2-yl]methyl acetate (PubChem CID 70667370) has the molecular formula C13H20O8 and a molecular weight of 304.30 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-4,5-diacetyloxy-3-methoxy-3-methyloxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-4,5-diacetyloxy-3-methoxy-3-methyloxolan-2-yl]methyl acetate
PubChem CID70667370
Molecular FormulaC13H20O8
Molecular Weight304.30 g/mol
Exact Mass304.12
IUPAC Name[(2R,3R,4R,5S)-4,5-diacetyloxy-3-methoxy-3-methyloxolan-2-yl]methyl acetate
SMILESCO[C@]1(C)[C@@H](COC(C)=O)O[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H20O8/c1-7(14)18-6-10-13(4,17-5)11(19-8(2)15)12(21-10)20-9(3)16/h10-12H,6H2,1-5H3/t10-,11+,12-,13-/m1/s1
InChIKeyNHOAGNJSDMALOB-YVECIDJPSA-N
XLogP0.17
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 50.17
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

(3,3,4,5,6-pentaacetyloxyoxan-2-yl)methyl acetate
CID 59841759
[(2R,4R,5R)-2-acetyloxy-5-(acetyloxymethyl)-4-benzoyloxy-4-methyloxolan-3-yl] benzoate
CID 134864803
[(2R,3R,4S)-4,5-diacetyloxy-3-butoxy-3-hydroxyoxolan-2-yl]methyl acetate
CID 123811631
[(2R,3S,4R,5R,6S)-4,5,6-triacetyloxy-3-acetylperoxy-3-hydroxyoxan-2-yl]methyl acetate
CID 132917873
[(3aS,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 131705481
[(2R,3R,4R,5R,6S)-3-acetyl-3,4-diacetyloxy-5,6-dihydroxyoxan-2-yl]methyl acetate
CID 69439925
[(3R,6R)-6-acetyloxy-3,4,5-trimethoxyoxan-2-yl]methyl acetate
CID 6427397
[(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxy-2-methyloxan-2-yl]methyl acetate
CID 90402087
[(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,3S,4R,5R,6S)-3-acetyl-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 70224636
[(2S,3S,5S,6R)-3,5-diacetyloxy-4,4-dicyano-6-methoxyoxan-2-yl]methyl acetate
CID 7564742

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-4,5-diacetyloxy-3-methoxy-3-methyloxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5S)-4,5-diacetyloxy-3-methoxy-3-methyloxolan-2-yl]methyl acetate (CID 70667370) is [(2R,3R,4R,5S)-4,5-diacetyloxy-3-methoxy-3-methyloxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5S)-4,5-diacetyloxy-3-methoxy-3-methyloxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5S)-4,5-diacetyloxy-3-methoxy-3-methyloxolan-2-yl]methyl acetate is CO[C@]1(C)[C@@H](COC(C)=O)O[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S)-4,5-diacetyloxy-3-methoxy-3-methyloxolan-2-yl]methyl acetate?
The InChIKey is NHOAGNJSDMALOB-YVECIDJPSA-N. The full InChI is InChI=1S/C13H20O8/c1-7(14)18-6-10-13(4,17-5)11(19-8(2)15)12(21-10)20-9(3)16/h10-12H,6H2,1-5H3/t10-,11+,12-,13-/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-4,5-diacetyloxy-3-methoxy-3-methyloxolan-2-yl]methyl acetate?
[(2R,3R,4R,5S)-4,5-diacetyloxy-3-methoxy-3-methyloxolan-2-yl]methyl acetate has a molecular weight of 304.30 g/mol, XLogP of 0.17, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-4,5-diacetyloxy-3-methoxy-3-methyloxolan-2-yl]methyl acetate is sourced from PubChem (CID 70667370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).