2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyacetic acid

C9H16O7 — CID 118668914

IUPAC2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyacetic acid
SMILESCC1C(OCC(=O)O)OC(CO)C(O)C1O
InChIInChI=1S/C9H16O7/c1-4-7(13)8(14)5(2-10)16-9(4)15-3-6(11)12/h4-5,7-10,13-14H,2-3H2,1H3,(H,11,12)
InChIKeyCRFUNADCEXYMMK-UHFFFAOYSA-N
MW236.22 g/mol
LogP-1.84
Rot. Bonds4

About 2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyacetic acid

2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyacetic acid (PubChem CID 118668914) has the molecular formula C9H16O7 and a molecular weight of 236.22 g/mol. Its IUPAC name is 2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyacetic acid
PubChem CID118668914
Molecular FormulaC9H16O7
Molecular Weight236.22 g/mol
Exact Mass236.09
IUPAC Name2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyacetic acid
SMILESCC1C(OCC(=O)O)OC(CO)C(O)C1O
InChIInChI=1S/C9H16O7/c1-4-7(13)8(14)5(2-10)16-9(4)15-3-6(11)12/h4-5,7-10,13-14H,2-3H2,1H3,(H,11,12)
InChIKeyCRFUNADCEXYMMK-UHFFFAOYSA-N
XLogP-1.84
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 5-1.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetic acid
CID 140878022
2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetic acid
CID 100999891
1-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,3-dimethylbutan-2-one
CID 170270349
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-methoxy-5-methyloxane-3,4-diol
CID 88976224
(4R,5S)-2-(hydroxymethyl)-5-methyl-6-phenylmethoxyoxane-3,4-diol
CID 129223206
2-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 122533642
(3S,6R)-6-hexadecoxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol
CID 161341969
(2R,3R,4R,5R,6R)-6-but-3-ynoxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol
CID 170049288
4-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
CID 125493964
methyl 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoate
CID 21020189
(3S,4R,6R)-2-(hydroxymethyl)-5-methyl-6-[(2-methylpropan-2-yl)oxy]oxane-3,4-diol
CID 158602862
2-[(3R,4S,5R,6R)-3-(carboxymethoxy)-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid
CID 171369915

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyacetic acid?
The IUPAC name of 2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyacetic acid (CID 118668914) is 2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyacetic acid.
What is the SMILES notation for 2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyacetic acid?
The canonical SMILES for 2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyacetic acid is CC1C(OCC(=O)O)OC(CO)C(O)C1O.
What is the InChIKey of 2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyacetic acid?
The InChIKey is CRFUNADCEXYMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O7/c1-4-7(13)8(14)5(2-10)16-9(4)15-3-6(11)12/h4-5,7-10,13-14H,2-3H2,1H3,(H,11,12).
What are the key properties of 2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyacetic acid?
2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyacetic acid has a molecular weight of 236.22 g/mol, XLogP of -1.84, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyacetic acid is sourced from PubChem (CID 118668914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).