[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl propanoate

C9H16O6 — CID 44538333

IUPAC[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl propanoate
SMILESCCC(=O)OC[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H16O6/c1-2-7(11)14-4-6-9(13)8(12)5(3-10)15-6/h5-6,8-10,12-13H,2-4H2,1H3/t5-,6+,8-,9-/m1/s1
InChIKeyKSOKZZPRHJFVPL-HSLWUYEYSA-N
MW220.22 g/mol
LogP-1.58
Rot. Bonds4

About [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl propanoate

[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl propanoate (PubChem CID 44538333) has the molecular formula C9H16O6 and a molecular weight of 220.22 g/mol. Its IUPAC name is [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl propanoate.

Molecular Properties

Compound Name[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl propanoate
PubChem CID44538333
Molecular FormulaC9H16O6
Molecular Weight220.22 g/mol
Exact Mass220.09
IUPAC Name[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl propanoate
SMILESCCC(=O)OC[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H16O6/c1-2-7(11)14-4-6-9(13)8(12)5(3-10)15-6/h5-6,8-10,12-13H,2-4H2,1H3/t5-,6+,8-,9-/m1/s1
InChIKeyKSOKZZPRHJFVPL-HSLWUYEYSA-N
XLogP-1.58
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 5-1.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl propanoate?
The IUPAC name of [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl propanoate (CID 44538333) is [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl propanoate.
What is the SMILES notation for [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl propanoate?
The canonical SMILES for [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl propanoate is CCC(=O)OC[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl propanoate?
The InChIKey is KSOKZZPRHJFVPL-HSLWUYEYSA-N. The full InChI is InChI=1S/C9H16O6/c1-2-7(11)14-4-6-9(13)8(12)5(3-10)15-6/h5-6,8-10,12-13H,2-4H2,1H3/t5-,6+,8-,9-/m1/s1.
What are the key properties of [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl propanoate?
[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl propanoate has a molecular weight of 220.22 g/mol, XLogP of -1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl propanoate is sourced from PubChem (CID 44538333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).