(E,5S)-1,5,6-trihydroxyhex-3-en-2-one

C6H10O4 — CID 131233284

IUPAC(E,5S)-1,5,6-trihydroxyhex-3-en-2-one
SMILESO=C(/C=C/[C@H](O)CO)CO
InChIInChI=1S/C6H10O4/c7-3-5(9)1-2-6(10)4-8/h1-2,5,7-9H,3-4H2/b2-1+/t5-/m0/s1
InChIKeyJRGCJZUUVRTGIZ-WYPBCBNTSA-N
MW146.14 g/mol
LogP-1.54
Rot. Bonds4

About (E,5S)-1,5,6-trihydroxyhex-3-en-2-one

(E,5S)-1,5,6-trihydroxyhex-3-en-2-one (PubChem CID 131233284) has the molecular formula C6H10O4 and a molecular weight of 146.14 g/mol. Its IUPAC name is (E,5S)-1,5,6-trihydroxyhex-3-en-2-one.

Molecular Properties

Compound Name(E,5S)-1,5,6-trihydroxyhex-3-en-2-one
PubChem CID131233284
Molecular FormulaC6H10O4
Molecular Weight146.14 g/mol
Exact Mass146.06
IUPAC Name(E,5S)-1,5,6-trihydroxyhex-3-en-2-one
SMILESO=C(/C=C/[C@H](O)CO)CO
InChIInChI=1S/C6H10O4/c7-3-5(9)1-2-6(10)4-8/h1-2,5,7-9H,3-4H2/b2-1+/t5-/m0/s1
InChIKeyJRGCJZUUVRTGIZ-WYPBCBNTSA-N
XLogP-1.54
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.14
LogP ≤ 5-1.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,5R)-hex-3-ene-1,2,5,6-tetrol
CID 88508901
6-methylhepta-3,5-diene-1,2,5-triol
CID 173348804
[(Z,4S)-4,5-dihydroxypent-2-enyl] acetate
CID 11040986
5-hydroxyhept-3-en-2-one
CID 74046190
pent-3-ene-1,2-diol;hydrochloride
CID 141276135
ethyl 6,7-dihydroxyhept-4-enoate
CID 53423872
(5S)-5,6-dihydroxyhex-2-enoic acid
CID 56608082
difluorophosphinic acid;hex-3-ene-1,2-diol
CID 175359188
1,5,6-trihydroxyhexa-3,5-dien-2-one
CID 74388867
(E,5R,8R)-5,8-dihydroxynon-3-en-2-one
CID 10866796
(11E,15Z)-13-hydroxy-10-oxooctadeca-11,15-dienoic acid
CID 59931979
(E)-5-methylhex-3-ene-1,2,5-triol
CID 130145462

Frequently Asked Questions

What is the IUPAC name of (E,5S)-1,5,6-trihydroxyhex-3-en-2-one?
The IUPAC name of (E,5S)-1,5,6-trihydroxyhex-3-en-2-one (CID 131233284) is (E,5S)-1,5,6-trihydroxyhex-3-en-2-one.
What is the SMILES notation for (E,5S)-1,5,6-trihydroxyhex-3-en-2-one?
The canonical SMILES for (E,5S)-1,5,6-trihydroxyhex-3-en-2-one is O=C(/C=C/[C@H](O)CO)CO.
What is the InChIKey of (E,5S)-1,5,6-trihydroxyhex-3-en-2-one?
The InChIKey is JRGCJZUUVRTGIZ-WYPBCBNTSA-N. The full InChI is InChI=1S/C6H10O4/c7-3-5(9)1-2-6(10)4-8/h1-2,5,7-9H,3-4H2/b2-1+/t5-/m0/s1.
What are the key properties of (E,5S)-1,5,6-trihydroxyhex-3-en-2-one?
(E,5S)-1,5,6-trihydroxyhex-3-en-2-one has a molecular weight of 146.14 g/mol, XLogP of -1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S)-1,5,6-trihydroxyhex-3-en-2-one is sourced from PubChem (CID 131233284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).