(3R,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanethial

C6H10O5S — CID 87311512

IUPAC(3R,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanethial
SMILESO=C(C=S)[C@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H10O5S/c7-1-3(8)5(10)6(11)4(9)2-12/h2-3,5-8,10-11H,1H2/t3-,5-,6+/m1/s1
InChIKeyXBXUFPMEVZDXFZ-PUFIMZNGSA-N
MW194.21 g/mol
LogP-2.37
Rot. Bonds5

About (3R,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanethial

(3R,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanethial (PubChem CID 87311512) has the molecular formula C6H10O5S and a molecular weight of 194.21 g/mol. Its IUPAC name is (3R,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanethial.

Molecular Properties

Compound Name(3R,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanethial
PubChem CID87311512
Molecular FormulaC6H10O5S
Molecular Weight194.21 g/mol
Exact Mass194.02
IUPAC Name(3R,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanethial
SMILESO=C(C=S)[C@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H10O5S/c7-1-3(8)5(10)6(11)4(9)2-12/h2-3,5-8,10-11H,1H2/t3-,5-,6+/m1/s1
InChIKeyXBXUFPMEVZDXFZ-PUFIMZNGSA-N
XLogP-2.37
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 5-2.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanethial?
The IUPAC name of (3R,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanethial (CID 87311512) is (3R,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanethial.
What is the SMILES notation for (3R,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanethial?
The canonical SMILES for (3R,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanethial is O=C(C=S)[C@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (3R,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanethial?
The InChIKey is XBXUFPMEVZDXFZ-PUFIMZNGSA-N. The full InChI is InChI=1S/C6H10O5S/c7-1-3(8)5(10)6(11)4(9)2-12/h2-3,5-8,10-11H,1H2/t3-,5-,6+/m1/s1.
What are the key properties of (3R,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanethial?
(3R,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanethial has a molecular weight of 194.21 g/mol, XLogP of -2.37, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanethial is sourced from PubChem (CID 87311512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).