(3S,4S,6S)-6-(1-carboxypropan-2-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

C10H16O9 — CID 163580431

IUPAC(3S,4S,6S)-6-(1-carboxypropan-2-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC(CC(=O)O)O[C@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C10H16O9/c1-3(2-4(11)12)18-10-7(15)5(13)6(14)8(19-10)9(16)17/h3,5-8,10,13-15H,2H2,1H3,(H,11,12)(H,16,17)/t3?,5-,6-,7?,8?,10-/m0/s1
InChIKeyMEXIANRGWBPBJE-MDDMNAILSA-N
MW280.23 g/mol
LogP-2.24
Rot. Bonds5

About (3S,4S,6S)-6-(1-carboxypropan-2-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

(3S,4S,6S)-6-(1-carboxypropan-2-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 163580431) has the molecular formula C10H16O9 and a molecular weight of 280.23 g/mol. Its IUPAC name is (3S,4S,6S)-6-(1-carboxypropan-2-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3S,4S,6S)-6-(1-carboxypropan-2-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID163580431
Molecular FormulaC10H16O9
Molecular Weight280.23 g/mol
Exact Mass280.08
IUPAC Name(3S,4S,6S)-6-(1-carboxypropan-2-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC(CC(=O)O)O[C@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C10H16O9/c1-3(2-4(11)12)18-10-7(15)5(13)6(14)8(19-10)9(16)17/h3,5-8,10,13-15H,2H2,1H3,(H,11,12)(H,16,17)/t3?,5-,6-,7?,8?,10-/m0/s1
InChIKeyMEXIANRGWBPBJE-MDDMNAILSA-N
XLogP-2.24
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.23
LogP ≤ 5-2.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (3S,4S,6S)-6-(1-carboxypropan-2-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4S,6R)-6-butan-2-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163904294
3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoic acid
CID 58546574
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-oxohexan-2-yloxy)oxane-2-carboxylic acid
CID 101011011
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
(3R)-3-[(3R)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]oxybutanoic acid
CID 100954146
(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
3,4,5-trihydroxy-6-methylsulfanyloxyoxane-2-carboxylic acid
CID 123435417
(3S,5S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163770117

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6S)-6-(1-carboxypropan-2-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (3S,4S,6S)-6-(1-carboxypropan-2-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 163580431) is (3S,4S,6S)-6-(1-carboxypropan-2-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (3S,4S,6S)-6-(1-carboxypropan-2-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (3S,4S,6S)-6-(1-carboxypropan-2-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(CC(=O)O)O[C@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O.
What is the InChIKey of (3S,4S,6S)-6-(1-carboxypropan-2-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is MEXIANRGWBPBJE-MDDMNAILSA-N. The full InChI is InChI=1S/C10H16O9/c1-3(2-4(11)12)18-10-7(15)5(13)6(14)8(19-10)9(16)17/h3,5-8,10,13-15H,2H2,1H3,(H,11,12)(H,16,17)/t3?,5-,6-,7?,8?,10-/m0/s1.
What are the key properties of (3S,4S,6S)-6-(1-carboxypropan-2-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
(3S,4S,6S)-6-(1-carboxypropan-2-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 280.23 g/mol, XLogP of -2.24, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6S)-6-(1-carboxypropan-2-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 163580431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).