[(2R,3S,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl butanoate

C10H16O6 — CID 24885983

IUPAC[(2R,3S,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@H]1OCC(=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H16O6/c1-2-3-8(12)16-5-7-10(14)9(13)6(11)4-15-7/h7,9-10,13-14H,2-5H2,1H3/t7-,9-,10-/m1/s1
InChIKeyPIZHEGORTCPKPP-SZEHBUNVSA-N
MW232.23 g/mol
LogP-0.98
Rot. Bonds4

About [(2R,3S,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl butanoate

[(2R,3S,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl butanoate (PubChem CID 24885983) has the molecular formula C10H16O6 and a molecular weight of 232.23 g/mol. Its IUPAC name is [(2R,3S,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl butanoate.

Molecular Properties

Compound Name[(2R,3S,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl butanoate
PubChem CID24885983
Molecular FormulaC10H16O6
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Name[(2R,3S,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@H]1OCC(=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H16O6/c1-2-3-8(12)16-5-7-10(14)9(13)6(11)4-15-7/h7,9-10,13-14H,2-5H2,1H3/t7-,9-,10-/m1/s1
InChIKeyPIZHEGORTCPKPP-SZEHBUNVSA-N
XLogP-0.98
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 5-0.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl butanoate?
The IUPAC name of [(2R,3S,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl butanoate (CID 24885983) is [(2R,3S,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl butanoate.
What is the SMILES notation for [(2R,3S,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl butanoate?
The canonical SMILES for [(2R,3S,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl butanoate is CCCC(=O)OC[C@H]1OCC(=O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl butanoate?
The InChIKey is PIZHEGORTCPKPP-SZEHBUNVSA-N. The full InChI is InChI=1S/C10H16O6/c1-2-3-8(12)16-5-7-10(14)9(13)6(11)4-15-7/h7,9-10,13-14H,2-5H2,1H3/t7-,9-,10-/m1/s1.
What are the key properties of [(2R,3S,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl butanoate?
[(2R,3S,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl butanoate has a molecular weight of 232.23 g/mol, XLogP of -0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl butanoate is sourced from PubChem (CID 24885983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).