(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-oxohexan-2-yloxy)oxane-2-carboxylic acid

C12H20O8 — CID 101011011

IUPAC(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-oxohexan-2-yloxy)oxane-2-carboxylic acid
SMILESCC(=O)CCC(C)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H20O8/c1-5(13)3-4-6(2)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h6-10,12,14-16H,3-4H2,1-2H3,(H,17,18)/t6?,7-,8-,9+,10-,12+/m0/s1
InChIKeyUSLGFVSKVXGNTA-GEBOREBZSA-N
MW292.28 g/mol
LogP-1.35
Rot. Bonds6

About (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-oxohexan-2-yloxy)oxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-oxohexan-2-yloxy)oxane-2-carboxylic acid (PubChem CID 101011011) has the molecular formula C12H20O8 and a molecular weight of 292.28 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-oxohexan-2-yloxy)oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-oxohexan-2-yloxy)oxane-2-carboxylic acid
PubChem CID101011011
Molecular FormulaC12H20O8
Molecular Weight292.28 g/mol
Exact Mass292.12
IUPAC Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-oxohexan-2-yloxy)oxane-2-carboxylic acid
SMILESCC(=O)CCC(C)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H20O8/c1-5(13)3-4-6(2)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h6-10,12,14-16H,3-4H2,1-2H3,(H,17,18)/t6?,7-,8-,9+,10-,12+/m0/s1
InChIKeyUSLGFVSKVXGNTA-GEBOREBZSA-N
XLogP-1.35
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 5-1.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-oxohexan-2-yloxy)oxane-2-carboxylic acid with MolForge

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Related Compounds

(3R,4S,6R)-6-butan-2-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163904294
(3S,4S,6S)-6-(1-carboxypropan-2-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163580431
6-(2,4-dimethylpentan-3-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162993704
(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-pentan-3-yloxyoxane-2-carboxylic acid
CID 170209447
(2S,3S,4S,5R,6R)-6-[(2R)-5-carbamoyloxy-4-(carbamoyloxymethyl)-4-methylpentan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162991731
(3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylic acid
CID 16744772
(3S,5S,6R)-6-butan-2-yloxy-3,4,5-trihydroxyoxane-2-carboxamide
CID 163647847
(3R,5S,6S)-3,4,5-trihydroxy-6-(1-hydroxypropan-2-yloxy)oxane-2-carboxamide
CID 163707465
(2S,3R,4S,5R)-6-decan-4-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91508329
(3S,4S,6S)-6-acetyloxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methane
CID 159269076
(3S,5S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163770117
(5R)-5-[(2R,5R)-5-hydroxy-6-methyl-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexan-2-one
CID 140966682

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-oxohexan-2-yloxy)oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-oxohexan-2-yloxy)oxane-2-carboxylic acid (CID 101011011) is (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-oxohexan-2-yloxy)oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-oxohexan-2-yloxy)oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-oxohexan-2-yloxy)oxane-2-carboxylic acid is CC(=O)CCC(C)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-oxohexan-2-yloxy)oxane-2-carboxylic acid?
The InChIKey is USLGFVSKVXGNTA-GEBOREBZSA-N. The full InChI is InChI=1S/C12H20O8/c1-5(13)3-4-6(2)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h6-10,12,14-16H,3-4H2,1-2H3,(H,17,18)/t6?,7-,8-,9+,10-,12+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-oxohexan-2-yloxy)oxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-oxohexan-2-yloxy)oxane-2-carboxylic acid has a molecular weight of 292.28 g/mol, XLogP of -1.35, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-oxohexan-2-yloxy)oxane-2-carboxylic acid is sourced from PubChem (CID 101011011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).