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

C9H14O6 — CID 59906311

IUPAC[(3R,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl propanoate
SMILESCCC(=O)OCC1OCC(=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H14O6/c1-2-7(11)15-4-6-9(13)8(12)5(10)3-14-6/h6,8-9,12-13H,2-4H2,1H3/t6?,8-,9+/m1/s1
InChIKeyMUXPZWADUYUDGM-UOWBCLSMSA-N
MW218.20 g/mol
LogP-1.37
Rot. Bonds3

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

[(3R,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl propanoate (PubChem CID 59906311) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is [(3R,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl propanoate.

Molecular Properties

Compound Name[(3R,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl propanoate
PubChem CID59906311
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Name[(3R,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl propanoate
SMILESCCC(=O)OCC1OCC(=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H14O6/c1-2-7(11)15-4-6-9(13)8(12)5(10)3-14-6/h6,8-9,12-13H,2-4H2,1H3/t6?,8-,9+/m1/s1
InChIKeyMUXPZWADUYUDGM-UOWBCLSMSA-N
XLogP-1.37
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 5-1.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,3S,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl butanoate
CID 24885983
[(2R,3S,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl hexadecanoate
CID 11025777
(4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-one
CID 11847930
[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl propanoate
CID 44538333
[(3R,4S,6S)-3,4,5-trihydroxy-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-(propanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate
CID 58422930
[3-(hydroxymethyl)oxiran-2-yl]methyl propanoate
CID 131856203
[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate
CID 160564439
(4,4-difluoro-3-propanoyloxyoxolan-2-yl)methyl propanoate
CID 156755734
[(2S,3S,4S)-3,4-dihydroxyoxolan-2-yl]methyl hexanoate
CID 129219609
[(2R,3R,4R)-3,4-dihydroxyoxolan-2-yl]methyl hexanoate
CID 129219584
[(2R)-oxolan-2-yl]methyl propanoate
CID 36691172
1,3-oxathiolan-2-ylmethyl propanoate
CID 140984018

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl propanoate?
The IUPAC name of [(3R,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl propanoate (CID 59906311) is [(3R,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl propanoate.
What is the SMILES notation for [(3R,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl propanoate?
The canonical SMILES for [(3R,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl propanoate is CCC(=O)OCC1OCC(=O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(3R,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl propanoate?
The InChIKey is MUXPZWADUYUDGM-UOWBCLSMSA-N. The full InChI is InChI=1S/C9H14O6/c1-2-7(11)15-4-6-9(13)8(12)5(10)3-14-6/h6,8-9,12-13H,2-4H2,1H3/t6?,8-,9+/m1/s1.
What are the key properties of [(3R,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl propanoate?
[(3R,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl propanoate has a molecular weight of 218.20 g/mol, XLogP of -1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl propanoate is sourced from PubChem (CID 59906311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).