(2R,3R)-2,3-dihydroxy-4,5-dioxohexanal

C6H8O5 — CID 14159388

IUPAC(2R,3R)-2,3-dihydroxy-4,5-dioxohexanal
SMILESCC(=O)C(=O)[C@H](O)[C@@H](O)C=O
InChIInChI=1S/C6H8O5/c1-3(8)5(10)6(11)4(9)2-7/h2,4,6,9,11H,1H3/t4-,6+/m0/s1
InChIKeyLZZXBAJUIKAHFT-UJURSFKZSA-N
MW160.12 g/mol
LogP-1.93
Rot. Bonds4

About (2R,3R)-2,3-dihydroxy-4,5-dioxohexanal

(2R,3R)-2,3-dihydroxy-4,5-dioxohexanal (PubChem CID 14159388) has the molecular formula C6H8O5 and a molecular weight of 160.12 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxy-4,5-dioxohexanal.

Molecular Properties

Compound Name(2R,3R)-2,3-dihydroxy-4,5-dioxohexanal
PubChem CID14159388
Molecular FormulaC6H8O5
Molecular Weight160.12 g/mol
Exact Mass160.04
IUPAC Name(2R,3R)-2,3-dihydroxy-4,5-dioxohexanal
SMILESCC(=O)C(=O)[C@H](O)[C@@H](O)C=O
InChIInChI=1S/C6H8O5/c1-3(8)5(10)6(11)4(9)2-7/h2,4,6,9,11H,1H3/t4-,6+/m0/s1
InChIKeyLZZXBAJUIKAHFT-UJURSFKZSA-N
XLogP-1.93
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.12
LogP ≤ 5-1.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxy-4,5-dioxohexanal?
The IUPAC name of (2R,3R)-2,3-dihydroxy-4,5-dioxohexanal (CID 14159388) is (2R,3R)-2,3-dihydroxy-4,5-dioxohexanal.
What is the SMILES notation for (2R,3R)-2,3-dihydroxy-4,5-dioxohexanal?
The canonical SMILES for (2R,3R)-2,3-dihydroxy-4,5-dioxohexanal is CC(=O)C(=O)[C@H](O)[C@@H](O)C=O.
What is the InChIKey of (2R,3R)-2,3-dihydroxy-4,5-dioxohexanal?
The InChIKey is LZZXBAJUIKAHFT-UJURSFKZSA-N. The full InChI is InChI=1S/C6H8O5/c1-3(8)5(10)6(11)4(9)2-7/h2,4,6,9,11H,1H3/t4-,6+/m0/s1.
What are the key properties of (2R,3R)-2,3-dihydroxy-4,5-dioxohexanal?
(2R,3R)-2,3-dihydroxy-4,5-dioxohexanal has a molecular weight of 160.12 g/mol, XLogP of -1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dihydroxy-4,5-dioxohexanal is sourced from PubChem (CID 14159388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).