(6S)-6,7-dihydroxyheptane-3,4-dione

C7H12O4 — CID 58618706

IUPAC(6S)-6,7-dihydroxyheptane-3,4-dione
SMILESCCC(=O)C(=O)C[C@H](O)CO
InChIInChI=1S/C7H12O4/c1-2-6(10)7(11)3-5(9)4-8/h5,8-9H,2-4H2,1H3/t5-/m0/s1
InChIKeyKXZPHJPQSGLHCN-YFKPBYRVSA-N
MW160.17 g/mol
LogP-0.72
Rot. Bonds5

About (6S)-6,7-dihydroxyheptane-3,4-dione

(6S)-6,7-dihydroxyheptane-3,4-dione (PubChem CID 58618706) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is (6S)-6,7-dihydroxyheptane-3,4-dione.

Molecular Properties

Compound Name(6S)-6,7-dihydroxyheptane-3,4-dione
PubChem CID58618706
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name(6S)-6,7-dihydroxyheptane-3,4-dione
SMILESCCC(=O)C(=O)C[C@H](O)CO
InChIInChI=1S/C7H12O4/c1-2-6(10)7(11)3-5(9)4-8/h5,8-9H,2-4H2,1H3/t5-/m0/s1
InChIKeyKXZPHJPQSGLHCN-YFKPBYRVSA-N
XLogP-0.72
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butanoate;bis(propane-1,2,3-triol)
CID 19376075
1,2-dihydroxy-5-methylheptan-4-one
CID 168860492
(5S)-1,2-dihydroxy-5-methylheptan-4-one
CID 168860493
N-ethyl-3,4-dihydroxybutanamide
CID 18386927
(3S)-N-ethyl-3,4-dihydroxybutanamide
CID 11286550
1,2-dihydroxyhexacosan-4-one;hydrate
CID 141328016
potassium;propane-1,2,3-triol;acetate
CID 23700856
3,4-dihydroxy-N,N-dimethylbutanamide
CID 21025486
(E,2R)-5-iodo-4-methylpent-4-ene-1,2-diol
CID 11851117
(Z,2S)-5-iodo-4-methylpent-4-ene-1,2-diol
CID 11149183
4,5-dihydroxypentan-2-one;ethane-1,2-diol;propan-2-one
CID 87707653
(4R,6R)-4,6,7-trihydroxy-2-oxoheptanoic acid
CID 131853402

Frequently Asked Questions

What is the IUPAC name of (6S)-6,7-dihydroxyheptane-3,4-dione?
The IUPAC name of (6S)-6,7-dihydroxyheptane-3,4-dione (CID 58618706) is (6S)-6,7-dihydroxyheptane-3,4-dione.
What is the SMILES notation for (6S)-6,7-dihydroxyheptane-3,4-dione?
The canonical SMILES for (6S)-6,7-dihydroxyheptane-3,4-dione is CCC(=O)C(=O)C[C@H](O)CO.
What is the InChIKey of (6S)-6,7-dihydroxyheptane-3,4-dione?
The InChIKey is KXZPHJPQSGLHCN-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H12O4/c1-2-6(10)7(11)3-5(9)4-8/h5,8-9H,2-4H2,1H3/t5-/m0/s1.
What are the key properties of (6S)-6,7-dihydroxyheptane-3,4-dione?
(6S)-6,7-dihydroxyheptane-3,4-dione has a molecular weight of 160.17 g/mol, XLogP of -0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6,7-dihydroxyheptane-3,4-dione is sourced from PubChem (CID 58618706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).