(5S)-5,6-dihydroxy-2-oxohex-3-enal

C6H8O4 — CID 71356395

IUPAC(5S)-5,6-dihydroxy-2-oxohex-3-enal
SMILESO=CC(=O)C=C[C@H](O)CO
InChIInChI=1S/C6H8O4/c7-3-5(9)1-2-6(10)4-8/h1-3,6,8,10H,4H2/t6-/m0/s1
InChIKeyYSSNFXZGTOLNNX-LURJTMIESA-N
MW144.13 g/mol
LogP-1.34
Rot. Bonds4

About (5S)-5,6-dihydroxy-2-oxohex-3-enal

(5S)-5,6-dihydroxy-2-oxohex-3-enal (PubChem CID 71356395) has the molecular formula C6H8O4 and a molecular weight of 144.13 g/mol. Its IUPAC name is (5S)-5,6-dihydroxy-2-oxohex-3-enal.

Molecular Properties

Compound Name(5S)-5,6-dihydroxy-2-oxohex-3-enal
PubChem CID71356395
Molecular FormulaC6H8O4
Molecular Weight144.13 g/mol
Exact Mass144.04
IUPAC Name(5S)-5,6-dihydroxy-2-oxohex-3-enal
SMILESO=CC(=O)C=C[C@H](O)CO
InChIInChI=1S/C6H8O4/c7-3-5(9)1-2-6(10)4-8/h1-3,6,8,10H,4H2/t6-/m0/s1
InChIKeyYSSNFXZGTOLNNX-LURJTMIESA-N
XLogP-1.34
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 5-1.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E,4S)-4,5-dihydroxypent-2-enal
CID 131247601
(E)-4,5-dihydroxypent-2-enoic acid
CID 12861745
4,5-Dihydroxy heptenal
CID 129725068
(E,4S,5S)-4,5-dihydroxyhex-2-enal
CID 134859801
(E)-4,5-dihydroxypent-2-enal
CID 10197664
(E)-5,6-dihydroxyhept-3-en-2-one
CID 12389197
4,5-Dihydroxy-2-pentenoic acid
CID 56624215
4,5-Dihydroxypent-2-enal
CID 57172304
5,6-Dihydroxy-2-oxohex-3-enal
CID 58986523
(Z)-4-hydroxy-5-methoxypent-2-enal
CID 60004689
5-Hydroxy-2-oxopent-3-enal
CID 85833695
(Z,5R)-5-hydroxy-2-oxohex-3-enal
CID 87152579

Frequently Asked Questions

What is the IUPAC name of (5S)-5,6-dihydroxy-2-oxohex-3-enal?
The IUPAC name of (5S)-5,6-dihydroxy-2-oxohex-3-enal (CID 71356395) is (5S)-5,6-dihydroxy-2-oxohex-3-enal.
What is the SMILES notation for (5S)-5,6-dihydroxy-2-oxohex-3-enal?
The canonical SMILES for (5S)-5,6-dihydroxy-2-oxohex-3-enal is O=CC(=O)C=C[C@H](O)CO.
What is the InChIKey of (5S)-5,6-dihydroxy-2-oxohex-3-enal?
The InChIKey is YSSNFXZGTOLNNX-LURJTMIESA-N. The full InChI is InChI=1S/C6H8O4/c7-3-5(9)1-2-6(10)4-8/h1-3,6,8,10H,4H2/t6-/m0/s1.
What are the key properties of (5S)-5,6-dihydroxy-2-oxohex-3-enal?
(5S)-5,6-dihydroxy-2-oxohex-3-enal has a molecular weight of 144.13 g/mol, XLogP of -1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5,6-dihydroxy-2-oxohex-3-enal is sourced from PubChem (CID 71356395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).