5-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furan-2-carboxylic acid

C12H16O9 — CID 18652371

IUPAC5-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(COC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)o1
InChIInChI=1S/C12H16O9/c13-3-7-8(14)9(15)10(16)12(21-7)19-4-5-1-2-6(20-5)11(17)18/h1-2,7-10,12-16H,3-4H2,(H,17,18)/t7-,8-,9+,10-,12?/m1/s1
InChIKeyZQZAPFOMNGMWMR-BGNLRFAXSA-N
MW304.25 g/mol
LogP-1.71
Rot. Bonds5

About 5-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furan-2-carboxylic acid

5-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furan-2-carboxylic acid (PubChem CID 18652371) has the molecular formula C12H16O9 and a molecular weight of 304.25 g/mol. Its IUPAC name is 5-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furan-2-carboxylic acid
PubChem CID18652371
Molecular FormulaC12H16O9
Molecular Weight304.25 g/mol
Exact Mass304.08
IUPAC Name5-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(COC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)o1
InChIInChI=1S/C12H16O9/c13-3-7-8(14)9(15)10(16)12(21-7)19-4-5-1-2-6(20-5)11(17)18/h1-2,7-10,12-16H,3-4H2,(H,17,18)/t7-,8-,9+,10-,12?/m1/s1
InChIKeyZQZAPFOMNGMWMR-BGNLRFAXSA-N
XLogP-1.71
TPSA149.82 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 5-1.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

5-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furan-2-carbaldehyde
CID 11594441
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methoxy]oxane-3,4,5-triol
CID 102329612
(3S,5S,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 45038278
(2S,3S,4S)-2-(hydroxymethyl)-5-phenylmethoxyoxolane-3,4-diol
CID 54063014
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[3-(phenylmethoxymethyl)-5-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenyl]methoxy]oxane-3,4,5-triol
CID 102068966
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-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone
CID 91412699
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4-methoxyphenyl)methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 11539901
N-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenoxy]oxan-3-yl]acetamide
CID 129024027
(2R,3R,4S,5S,6R)-2-[2-(4-fluorophenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 166634079
(2R,3R,4S,5S,6R)-2-[2-(4-bromophenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 169106470

Frequently Asked Questions

What is the IUPAC name of 5-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furan-2-carboxylic acid (CID 18652371) is 5-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furan-2-carboxylic acid is O=C(O)c1ccc(COC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)o1.
What is the InChIKey of 5-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furan-2-carboxylic acid?
The InChIKey is ZQZAPFOMNGMWMR-BGNLRFAXSA-N. The full InChI is InChI=1S/C12H16O9/c13-3-7-8(14)9(15)10(16)12(21-7)19-4-5-1-2-6(20-5)11(17)18/h1-2,7-10,12-16H,3-4H2,(H,17,18)/t7-,8-,9+,10-,12?/m1/s1.
What are the key properties of 5-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furan-2-carboxylic acid?
5-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furan-2-carboxylic acid has a molecular weight of 304.25 g/mol, XLogP of -1.71, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furan-2-carboxylic acid is sourced from PubChem (CID 18652371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).