(2S)-2-hydroxy-4-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate

C10H15O10- — CID 90658165

IUPAC(2S)-2-hydroxy-4-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate
SMILESO=C(C[C@H](O)C(=O)[O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C10H16O10/c11-2-4-6(14)7(15)8(16)10(19-4)20-5(13)1-3(12)9(17)18/h3-4,6-8,10-12,14-16H,1-2H2,(H,17,18)/p-1/t3-,4+,6+,7-,8+,10-/m0/s1
InChIKeyJNPIKEGPAFWHLI-RFSIWRIWSA-M
MW295.22 g/mol
LogP-5.17
Rot. Bonds5

About (2S)-2-hydroxy-4-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate

(2S)-2-hydroxy-4-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate (PubChem CID 90658165) has the molecular formula C10H15O10- and a molecular weight of 295.22 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate
PubChem CID90658165
Molecular FormulaC10H15O10-
Molecular Weight295.22 g/mol
Exact Mass295.07
IUPAC Name(2S)-2-hydroxy-4-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate
SMILESO=C(C[C@H](O)C(=O)[O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C10H16O10/c11-2-4-6(14)7(15)8(16)10(19-4)20-5(13)1-3(12)9(17)18/h3-4,6-8,10-12,14-16H,1-2H2,(H,17,18)/p-1/t3-,4+,6+,7-,8+,10-/m0/s1
InChIKeyJNPIKEGPAFWHLI-RFSIWRIWSA-M
XLogP-5.17
TPSA176.81 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 5-5.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

Lactobionic Acid
CID 7314
Turanose
CID 5460935
Ethyl beta-D-glucuronide
CID 18392195
Palatinose
CID 83686
Kinsenoside
CID 10422896
Kaltostat
CID 6850754
3-keto-beta-D-galactose
CID 440653
Calcium Glubionate
CID 6093269
D-maltobiono-1,5-lactone
CID 657034
3-Hydroxy-4-butanolide
CID 72569818
Gaxilose
CID 3082054
Lactobionate
CID 40479693

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate?
The IUPAC name of (2S)-2-hydroxy-4-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate (CID 90658165) is (2S)-2-hydroxy-4-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate.
What is the SMILES notation for (2S)-2-hydroxy-4-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate?
The canonical SMILES for (2S)-2-hydroxy-4-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate is O=C(C[C@H](O)C(=O)[O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S)-2-hydroxy-4-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate?
The InChIKey is JNPIKEGPAFWHLI-RFSIWRIWSA-M. The full InChI is InChI=1S/C10H16O10/c11-2-4-6(14)7(15)8(16)10(19-4)20-5(13)1-3(12)9(17)18/h3-4,6-8,10-12,14-16H,1-2H2,(H,17,18)/p-1/t3-,4+,6+,7-,8+,10-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate?
(2S)-2-hydroxy-4-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate has a molecular weight of 295.22 g/mol, XLogP of -5.17, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate is sourced from PubChem (CID 90658165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).