[(2R,3R,4R)-5-acetyl-4-acetyloxy-5-hydroxy-2-methyloxolan-3-yl] acetate

C11H16O7 — CID 22874588

IUPAC[(2R,3R,4R)-5-acetyl-4-acetyloxy-5-hydroxy-2-methyloxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)C(O)(C(C)=O)O[C@@H]1C
InChIInChI=1S/C11H16O7/c1-5-9(16-7(3)13)10(17-8(4)14)11(15,18-5)6(2)12/h5,9-10,15H,1-4H3/t5-,9-,10-,11?/m1/s1
InChIKeyLRCDIDVTNBMISR-ZBCCYFLUSA-N
MW260.24 g/mol
LogP-0.45
Rot. Bonds3

About [(2R,3R,4R)-5-acetyl-4-acetyloxy-5-hydroxy-2-methyloxolan-3-yl] acetate

[(2R,3R,4R)-5-acetyl-4-acetyloxy-5-hydroxy-2-methyloxolan-3-yl] acetate (PubChem CID 22874588) has the molecular formula C11H16O7 and a molecular weight of 260.24 g/mol. Its IUPAC name is [(2R,3R,4R)-5-acetyl-4-acetyloxy-5-hydroxy-2-methyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R)-5-acetyl-4-acetyloxy-5-hydroxy-2-methyloxolan-3-yl] acetate
PubChem CID22874588
Molecular FormulaC11H16O7
Molecular Weight260.24 g/mol
Exact Mass260.09
IUPAC Name[(2R,3R,4R)-5-acetyl-4-acetyloxy-5-hydroxy-2-methyloxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)C(O)(C(C)=O)O[C@@H]1C
InChIInChI=1S/C11H16O7/c1-5-9(16-7(3)13)10(17-8(4)14)11(15,18-5)6(2)12/h5,9-10,15H,1-4H3/t5-,9-,10-,11?/m1/s1
InChIKeyLRCDIDVTNBMISR-ZBCCYFLUSA-N
XLogP-0.45
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-5-acetyl-4-acetyloxy-5-hydroxy-2-methyloxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R)-5-acetyl-4-acetyloxy-5-hydroxy-2-methyloxolan-3-yl] acetate (CID 22874588) is [(2R,3R,4R)-5-acetyl-4-acetyloxy-5-hydroxy-2-methyloxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R)-5-acetyl-4-acetyloxy-5-hydroxy-2-methyloxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R)-5-acetyl-4-acetyloxy-5-hydroxy-2-methyloxolan-3-yl] acetate is CC(=O)O[C@H]1[C@@H](OC(C)=O)C(O)(C(C)=O)O[C@@H]1C.
What is the InChIKey of [(2R,3R,4R)-5-acetyl-4-acetyloxy-5-hydroxy-2-methyloxolan-3-yl] acetate?
The InChIKey is LRCDIDVTNBMISR-ZBCCYFLUSA-N. The full InChI is InChI=1S/C11H16O7/c1-5-9(16-7(3)13)10(17-8(4)14)11(15,18-5)6(2)12/h5,9-10,15H,1-4H3/t5-,9-,10-,11?/m1/s1.
What are the key properties of [(2R,3R,4R)-5-acetyl-4-acetyloxy-5-hydroxy-2-methyloxolan-3-yl] acetate?
[(2R,3R,4R)-5-acetyl-4-acetyloxy-5-hydroxy-2-methyloxolan-3-yl] acetate has a molecular weight of 260.24 g/mol, XLogP of -0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-5-acetyl-4-acetyloxy-5-hydroxy-2-methyloxolan-3-yl] acetate is sourced from PubChem (CID 22874588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).