(2S,3S,4S,5R)-2,3,4-trihydroxy-5-(2-methylpropanoyl)oxolane-2-carboxylic acid

C9H14O7 — CID 54222279

IUPAC(2S,3S,4S,5R)-2,3,4-trihydroxy-5-(2-methylpropanoyl)oxolane-2-carboxylic acid
SMILESCC(C)C(=O)[C@@H]1O[C@](O)(C(=O)O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H14O7/c1-3(2)4(10)6-5(11)7(12)9(15,16-6)8(13)14/h3,5-7,11-12,15H,1-2H3,(H,13,14)/t5-,6+,7+,9+/m1/s1
InChIKeyQDKZTPYZJHOGKS-XKBZYTNZSA-N
MW234.20 g/mol
LogP-1.89
Rot. Bonds3

About (2S,3S,4S,5R)-2,3,4-trihydroxy-5-(2-methylpropanoyl)oxolane-2-carboxylic acid

(2S,3S,4S,5R)-2,3,4-trihydroxy-5-(2-methylpropanoyl)oxolane-2-carboxylic acid (PubChem CID 54222279) has the molecular formula C9H14O7 and a molecular weight of 234.20 g/mol. Its IUPAC name is (2S,3S,4S,5R)-2,3,4-trihydroxy-5-(2-methylpropanoyl)oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-2,3,4-trihydroxy-5-(2-methylpropanoyl)oxolane-2-carboxylic acid
PubChem CID54222279
Molecular FormulaC9H14O7
Molecular Weight234.20 g/mol
Exact Mass234.07
IUPAC Name(2S,3S,4S,5R)-2,3,4-trihydroxy-5-(2-methylpropanoyl)oxolane-2-carboxylic acid
SMILESCC(C)C(=O)[C@@H]1O[C@](O)(C(=O)O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H14O7/c1-3(2)4(10)6-5(11)7(12)9(15,16-6)8(13)14/h3,5-7,11-12,15H,1-2H3,(H,13,14)/t5-,6+,7+,9+/m1/s1
InChIKeyQDKZTPYZJHOGKS-XKBZYTNZSA-N
XLogP-1.89
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.20
LogP ≤ 5-1.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3S,4S,5R)-2,3,4-trihydroxy-5-(2-methylpropanoyl)oxolane-2-carboxylic acid with MolForge

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Related Compounds

(2S,4S,5R,6R)-5-acetyl-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 25162920
Altenin
CID 3084174
2-(3,4-Dihydroxy-5-oxo-2,5-dihydrofuran-2-yl)-2-hydroxyethyl 5-cyclohexylpentanoate
CID 91895601
2-[[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl]propanedioic acid
CID 177377806
(3S,5S)-5-(hydroxymethyl)-3-[(1R)-1-hydroxy-6-methylheptyl]oxolan-2-one
CID 23427905
(2R*,4S*)-2-((1'S*)-hydroxy-4'-methylpentyl)-4-(hydroxymethyl)butanolide
CID 38350557
Xylariolide B
CID 46832766
Xylariolide C
CID 46832767
ethyl (2R,5S)-5-hydroxy-5-[(1S)-1-hydroxyethyl]-4-oxooxolane-2-carboxylate
CID 162941933
Cinbotolide D
CID 169492344
5-(Hydroxymethyl)-3-(1-hydroxy-5-methylhexyl)oxolan-2-one
CID 57509302
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] octanoate
CID 54160606

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-2,3,4-trihydroxy-5-(2-methylpropanoyl)oxolane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-2,3,4-trihydroxy-5-(2-methylpropanoyl)oxolane-2-carboxylic acid (CID 54222279) is (2S,3S,4S,5R)-2,3,4-trihydroxy-5-(2-methylpropanoyl)oxolane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-2,3,4-trihydroxy-5-(2-methylpropanoyl)oxolane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-2,3,4-trihydroxy-5-(2-methylpropanoyl)oxolane-2-carboxylic acid is CC(C)C(=O)[C@@H]1O[C@](O)(C(=O)O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R)-2,3,4-trihydroxy-5-(2-methylpropanoyl)oxolane-2-carboxylic acid?
The InChIKey is QDKZTPYZJHOGKS-XKBZYTNZSA-N. The full InChI is InChI=1S/C9H14O7/c1-3(2)4(10)6-5(11)7(12)9(15,16-6)8(13)14/h3,5-7,11-12,15H,1-2H3,(H,13,14)/t5-,6+,7+,9+/m1/s1.
What are the key properties of (2S,3S,4S,5R)-2,3,4-trihydroxy-5-(2-methylpropanoyl)oxolane-2-carboxylic acid?
(2S,3S,4S,5R)-2,3,4-trihydroxy-5-(2-methylpropanoyl)oxolane-2-carboxylic acid has a molecular weight of 234.20 g/mol, XLogP of -1.89, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-2,3,4-trihydroxy-5-(2-methylpropanoyl)oxolane-2-carboxylic acid is sourced from PubChem (CID 54222279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).