(5S)-1,5-dihydroxyhept-6-ene-2,3,4-trione

C7H8O5 — CID 118655552

IUPAC(5S)-1,5-dihydroxyhept-6-ene-2,3,4-trione
SMILESC=C[C@H](O)C(=O)C(=O)C(=O)CO
InChIInChI=1S/C7H8O5/c1-2-4(9)6(11)7(12)5(10)3-8/h2,4,8-9H,1,3H2/t4-/m0/s1
InChIKeyTUJGZDAQGZMTEG-BYPYZUCNSA-N
MW172.14 g/mol
LogP-1.77
Rot. Bonds5

About (5S)-1,5-dihydroxyhept-6-ene-2,3,4-trione

(5S)-1,5-dihydroxyhept-6-ene-2,3,4-trione (PubChem CID 118655552) has the molecular formula C7H8O5 and a molecular weight of 172.14 g/mol. Its IUPAC name is (5S)-1,5-dihydroxyhept-6-ene-2,3,4-trione.

Molecular Properties

Compound Name(5S)-1,5-dihydroxyhept-6-ene-2,3,4-trione
PubChem CID118655552
Molecular FormulaC7H8O5
Molecular Weight172.14 g/mol
Exact Mass172.04
IUPAC Name(5S)-1,5-dihydroxyhept-6-ene-2,3,4-trione
SMILESC=C[C@H](O)C(=O)C(=O)C(=O)CO
InChIInChI=1S/C7H8O5/c1-2-4(9)6(11)7(12)5(10)3-8/h2,4,8-9H,1,3H2/t4-/m0/s1
InChIKeyTUJGZDAQGZMTEG-BYPYZUCNSA-N
XLogP-1.77
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 5-1.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 157483884
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CID 173101486
4-hydroxy-1-trimethoxysilylhex-5-en-3-one
CID 91292581
1-aminoprop-2-enyl 2-hydroxyacetate
CID 87104397
2-hydroxyacetic acid;tris(prop-1-ene)
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2-hydroxyacetic acid;prop-1-ene
CID 19035670

Frequently Asked Questions

What is the IUPAC name of (5S)-1,5-dihydroxyhept-6-ene-2,3,4-trione?
The IUPAC name of (5S)-1,5-dihydroxyhept-6-ene-2,3,4-trione (CID 118655552) is (5S)-1,5-dihydroxyhept-6-ene-2,3,4-trione.
What is the SMILES notation for (5S)-1,5-dihydroxyhept-6-ene-2,3,4-trione?
The canonical SMILES for (5S)-1,5-dihydroxyhept-6-ene-2,3,4-trione is C=C[C@H](O)C(=O)C(=O)C(=O)CO.
What is the InChIKey of (5S)-1,5-dihydroxyhept-6-ene-2,3,4-trione?
The InChIKey is TUJGZDAQGZMTEG-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H8O5/c1-2-4(9)6(11)7(12)5(10)3-8/h2,4,8-9H,1,3H2/t4-/m0/s1.
What are the key properties of (5S)-1,5-dihydroxyhept-6-ene-2,3,4-trione?
(5S)-1,5-dihydroxyhept-6-ene-2,3,4-trione has a molecular weight of 172.14 g/mol, XLogP of -1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1,5-dihydroxyhept-6-ene-2,3,4-trione is sourced from PubChem (CID 118655552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).