2-[2-oxo-2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyethyl]sulfanylacetic acid

C10H16O10S — CID 175142856

IUPAC2-[2-oxo-2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C10H16O10S/c11-1-4(12)7(16)8(17)9(18)10(19)20-6(15)3-21-2-5(13)14/h4,7-9,11-12,16-18H,1-3H2,(H,13,14)/t4-,7-,8+,9-/m1/s1
InChIKeyDFMHIXFQGFGQIT-LPJZALPJSA-N
MW328.30 g/mol
LogP-3.69
Rot. Bonds9

About 2-[2-oxo-2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyethyl]sulfanylacetic acid

2-[2-oxo-2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyethyl]sulfanylacetic acid (PubChem CID 175142856) has the molecular formula C10H16O10S and a molecular weight of 328.30 g/mol. Its IUPAC name is 2-[2-oxo-2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-oxo-2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyethyl]sulfanylacetic acid
PubChem CID175142856
Molecular FormulaC10H16O10S
Molecular Weight328.30 g/mol
Exact Mass328.05
IUPAC Name2-[2-oxo-2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C10H16O10S/c11-1-4(12)7(16)8(17)9(18)10(19)20-6(15)3-21-2-5(13)14/h4,7-9,11-12,16-18H,1-3H2,(H,13,14)/t4-,7-,8+,9-/m1/s1
InChIKeyDFMHIXFQGFGQIT-LPJZALPJSA-N
XLogP-3.69
TPSA181.82 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.30
LogP ≤ 5-3.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-oxo-2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyethyl]sulfanylacetic acid (CID 175142856) is 2-[2-oxo-2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-oxo-2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-oxo-2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyethyl]sulfanylacetic acid is O=C(O)CSCC(=O)OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 2-[2-oxo-2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyethyl]sulfanylacetic acid?
The InChIKey is DFMHIXFQGFGQIT-LPJZALPJSA-N. The full InChI is InChI=1S/C10H16O10S/c11-1-4(12)7(16)8(17)9(18)10(19)20-6(15)3-21-2-5(13)14/h4,7-9,11-12,16-18H,1-3H2,(H,13,14)/t4-,7-,8+,9-/m1/s1.
What are the key properties of 2-[2-oxo-2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyethyl]sulfanylacetic acid?
2-[2-oxo-2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyethyl]sulfanylacetic acid has a molecular weight of 328.30 g/mol, XLogP of -3.69, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyethyl]sulfanylacetic acid is sourced from PubChem (CID 175142856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).