(5S)-5,6,7-trihydroxyheptan-2-one

C7H14O4 — CID 139447202

IUPAC(5S)-5,6,7-trihydroxyheptan-2-one
SMILESCC(=O)CC[C@H](O)C(O)CO
InChIInChI=1S/C7H14O4/c1-5(9)2-3-6(10)7(11)4-8/h6-8,10-11H,2-4H2,1H3/t6-,7?/m0/s1
InChIKeyOJIOHDWMBSHXLM-PKPIPKONSA-N
MW162.18 g/mol
LogP-0.93
Rot. Bonds5

About (5S)-5,6,7-trihydroxyheptan-2-one

(5S)-5,6,7-trihydroxyheptan-2-one (PubChem CID 139447202) has the molecular formula C7H14O4 and a molecular weight of 162.18 g/mol. Its IUPAC name is (5S)-5,6,7-trihydroxyheptan-2-one.

Molecular Properties

Compound Name(5S)-5,6,7-trihydroxyheptan-2-one
PubChem CID139447202
Molecular FormulaC7H14O4
Molecular Weight162.18 g/mol
Exact Mass162.09
IUPAC Name(5S)-5,6,7-trihydroxyheptan-2-one
SMILESCC(=O)CC[C@H](O)C(O)CO
InChIInChI=1S/C7H14O4/c1-5(9)2-3-6(10)7(11)4-8/h6-8,10-11H,2-4H2,1H3/t6-,7?/m0/s1
InChIKeyOJIOHDWMBSHXLM-PKPIPKONSA-N
XLogP-0.93
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.18
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

15,16,17-trihydroxyheptadecan-2-one
CID 54276574
(Z)-25,26,27-trihydroxyheptacos-11-en-2-one
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(5S)-5-hydroxyhexan-2-one
CID 11491928
4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(3R,4S)-3,4,5-trihydroxypentyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 167299448
5-(hydroxymethyl)-6-methylheptan-2-one
CID 101348452
6-hydroxy-5-methylnonan-2-one
CID 58027509
19,20,21-trihydroxyhenicosanoic acid
CID 54189389
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
5-hydroxyoctan-2-one
CID 54022064
hexane-2,5-dione
CID 8035
4,5,6,7,8-pentahydroxyoctanoic acid
CID 87558664
3-(1-hydroxyethyl)heptane-2,6-dione
CID 175277175

Frequently Asked Questions

What is the IUPAC name of (5S)-5,6,7-trihydroxyheptan-2-one?
The IUPAC name of (5S)-5,6,7-trihydroxyheptan-2-one (CID 139447202) is (5S)-5,6,7-trihydroxyheptan-2-one.
What is the SMILES notation for (5S)-5,6,7-trihydroxyheptan-2-one?
The canonical SMILES for (5S)-5,6,7-trihydroxyheptan-2-one is CC(=O)CC[C@H](O)C(O)CO.
What is the InChIKey of (5S)-5,6,7-trihydroxyheptan-2-one?
The InChIKey is OJIOHDWMBSHXLM-PKPIPKONSA-N. The full InChI is InChI=1S/C7H14O4/c1-5(9)2-3-6(10)7(11)4-8/h6-8,10-11H,2-4H2,1H3/t6-,7?/m0/s1.
What are the key properties of (5S)-5,6,7-trihydroxyheptan-2-one?
(5S)-5,6,7-trihydroxyheptan-2-one has a molecular weight of 162.18 g/mol, XLogP of -0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5,6,7-trihydroxyheptan-2-one is sourced from PubChem (CID 139447202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).