[(2R,3R,4R,5R)-4-acetyloxy-2-(cyclopropyloxymethyl)-5-hydroxyoxolan-3-yl] acetate

C12H18O7 — CID 141061687

IUPAC[(2R,3R,4R,5R)-4-acetyloxy-2-(cyclopropyloxymethyl)-5-hydroxyoxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](COC2CC2)O[C@H]1O
InChIInChI=1S/C12H18O7/c1-6(13)17-10-9(5-16-8-3-4-8)19-12(15)11(10)18-7(2)14/h8-12,15H,3-5H2,1-2H3/t9-,10-,11-,12-/m1/s1
InChIKeyJTKTVHICBTYLFL-DDHJBXDOSA-N
MW274.27 g/mol
LogP-0.25
Rot. Bonds5

About [(2R,3R,4R,5R)-4-acetyloxy-2-(cyclopropyloxymethyl)-5-hydroxyoxolan-3-yl] acetate

[(2R,3R,4R,5R)-4-acetyloxy-2-(cyclopropyloxymethyl)-5-hydroxyoxolan-3-yl] acetate (PubChem CID 141061687) has the molecular formula C12H18O7 and a molecular weight of 274.27 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-acetyloxy-2-(cyclopropyloxymethyl)-5-hydroxyoxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-acetyloxy-2-(cyclopropyloxymethyl)-5-hydroxyoxolan-3-yl] acetate
PubChem CID141061687
Molecular FormulaC12H18O7
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Name[(2R,3R,4R,5R)-4-acetyloxy-2-(cyclopropyloxymethyl)-5-hydroxyoxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](COC2CC2)O[C@H]1O
InChIInChI=1S/C12H18O7/c1-6(13)17-10-9(5-16-8-3-4-8)19-12(15)11(10)18-7(2)14/h8-12,15H,3-5H2,1-2H3/t9-,10-,11-,12-/m1/s1
InChIKeyJTKTVHICBTYLFL-DDHJBXDOSA-N
XLogP-0.25
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(3R,4S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 90927785
[(3S,5S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 118895544
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 100956185
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 101009628
[(2R,3R,4S,5R,6S)-6-hydroxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl] acetate
CID 14337642
[(6R)-4,5-diacetyloxy-3,6-dihydroxyoxan-2-yl]methyl acetate
CID 155096088
[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-hydroxy-3-[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 99647589
[(2R,3R,4S,5S,6R)-3-acetyloxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 56627042
[(2S,3S,4R)-4-acetyloxy-5-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 171127022
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-amino-6-hydroxyoxan-2-yl]methyl acetate
CID 86736895
[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 171122552
[(3S,4S,5R,6R)-3-acetyloxy-5-carbamoyloxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 118887942

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-2-(cyclopropyloxymethyl)-5-hydroxyoxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-2-(cyclopropyloxymethyl)-5-hydroxyoxolan-3-yl] acetate (CID 141061687) is [(2R,3R,4R,5R)-4-acetyloxy-2-(cyclopropyloxymethyl)-5-hydroxyoxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-acetyloxy-2-(cyclopropyloxymethyl)-5-hydroxyoxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R)-4-acetyloxy-2-(cyclopropyloxymethyl)-5-hydroxyoxolan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](COC2CC2)O[C@H]1O.
What is the InChIKey of [(2R,3R,4R,5R)-4-acetyloxy-2-(cyclopropyloxymethyl)-5-hydroxyoxolan-3-yl] acetate?
The InChIKey is JTKTVHICBTYLFL-DDHJBXDOSA-N. The full InChI is InChI=1S/C12H18O7/c1-6(13)17-10-9(5-16-8-3-4-8)19-12(15)11(10)18-7(2)14/h8-12,15H,3-5H2,1-2H3/t9-,10-,11-,12-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-acetyloxy-2-(cyclopropyloxymethyl)-5-hydroxyoxolan-3-yl] acetate?
[(2R,3R,4R,5R)-4-acetyloxy-2-(cyclopropyloxymethyl)-5-hydroxyoxolan-3-yl] acetate has a molecular weight of 274.27 g/mol, XLogP of -0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-acetyloxy-2-(cyclopropyloxymethyl)-5-hydroxyoxolan-3-yl] acetate is sourced from PubChem (CID 141061687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).