[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl 2-methylpropanoate

C9H16O6 — CID 164674446

IUPAC[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C9H16O6/c1-4(2)8(12)14-3-5-6(10)7(11)9(13)15-5/h4-7,9-11,13H,3H2,1-2H3/t5-,6-,7-,9?/m1/s1
InChIKeyJEMCWNNEJCOKPW-PILSHRGASA-N
MW220.22 g/mol
LogP-1.38
Rot. Bonds3

About [(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl 2-methylpropanoate

[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl 2-methylpropanoate (PubChem CID 164674446) has the molecular formula C9H16O6 and a molecular weight of 220.22 g/mol. Its IUPAC name is [(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl 2-methylpropanoate
PubChem CID164674446
Molecular FormulaC9H16O6
Molecular Weight220.22 g/mol
Exact Mass220.09
IUPAC Name[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C9H16O6/c1-4(2)8(12)14-3-5-6(10)7(11)9(13)15-5/h4-7,9-11,13H,3H2,1-2H3/t5-,6-,7-,9?/m1/s1
InChIKeyJEMCWNNEJCOKPW-PILSHRGASA-N
XLogP-1.38
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 5-1.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl 2-methylpropanoate?
The IUPAC name of [(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl 2-methylpropanoate (CID 164674446) is [(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl 2-methylpropanoate?
The canonical SMILES for [(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl 2-methylpropanoate is CC(C)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl 2-methylpropanoate?
The InChIKey is JEMCWNNEJCOKPW-PILSHRGASA-N. The full InChI is InChI=1S/C9H16O6/c1-4(2)8(12)14-3-5-6(10)7(11)9(13)15-5/h4-7,9-11,13H,3H2,1-2H3/t5-,6-,7-,9?/m1/s1.
What are the key properties of [(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl 2-methylpropanoate?
[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl 2-methylpropanoate has a molecular weight of 220.22 g/mol, XLogP of -1.38, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 164674446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).