6-[(2S)-2-hydroxy-4-oxohex-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one

C12H16O5 — CID 24864800

IUPAC6-[(2S)-2-hydroxy-4-oxohex-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one
SMILESC=CC(=O)C[C@@H](O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C12H16O5/c1-4-8(13)5-9(14)6-10-7-11(15)17-12(2,3)16-10/h4,7,9,14H,1,5-6H2,2-3H3/t9-/m1/s1
InChIKeyJKRLWNISMOWKQS-SECBINFHSA-N
MW240.25 g/mol
LogP1.08
Rot. Bonds5

About 6-[(2S)-2-hydroxy-4-oxohex-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one

6-[(2S)-2-hydroxy-4-oxohex-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one (PubChem CID 24864800) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 6-[(2S)-2-hydroxy-4-oxohex-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name6-[(2S)-2-hydroxy-4-oxohex-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one
PubChem CID24864800
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name6-[(2S)-2-hydroxy-4-oxohex-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one
SMILESC=CC(=O)C[C@@H](O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C12H16O5/c1-4-8(13)5-9(14)6-10-7-11(15)17-12(2,3)16-10/h4,7,9,14H,1,5-6H2,2-3H3/t9-/m1/s1
InChIKeyJKRLWNISMOWKQS-SECBINFHSA-N
XLogP1.08
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[(2S)-2-hydroxy-4-oxohex-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Lunatinin E
CID 156582562
6-[(2R)-2-hydroxyhex-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 24864970
(E)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8-[(4S,5R)-2,2-dimethyl-5-[(Z)-prop-1-enyl]-1,3-dioxolan-4-yl]oct-5-ene-2,4-dione
CID 134844015
2-(2-methoxy-5-oxo-2H-furan-3-yl)-2,3-dihydropyran-4-one
CID 15765575
(5-Oxo-3-prop-2-enoxycyclohex-3-en-1-yl) but-3-enoate
CID 21488849
tert-butyl (3S)-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-hydroxybutanoate
CID 12038447
6-[(E)-4-hydroxy-2-oxohept-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 25033609
(E)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)hept-5-ene-2,4-dione
CID 25033610
(E)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-7-[(4S,5S)-5-[(Z,5S)-1-(ethoxymethoxy)-5-hydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-ene-2,4-dione
CID 50916554
(E)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8-[(4S,5R)-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]oct-5-ene-2,4-dione
CID 101535087
(2R)-2-[(2S)-2-hydroxy-4-oxodecyl]-2,3-dihydropyran-6-one
CID 177438908
(2S)-2-[(2R)-2-hydroxy-4-oxodecyl]-2,3-dihydropyran-6-one
CID 177589549

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-hydroxy-4-oxohex-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one?
The IUPAC name of 6-[(2S)-2-hydroxy-4-oxohex-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one (CID 24864800) is 6-[(2S)-2-hydroxy-4-oxohex-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 6-[(2S)-2-hydroxy-4-oxohex-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one?
The canonical SMILES for 6-[(2S)-2-hydroxy-4-oxohex-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one is C=CC(=O)C[C@@H](O)CC1=CC(=O)OC(C)(C)O1.
What is the InChIKey of 6-[(2S)-2-hydroxy-4-oxohex-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one?
The InChIKey is JKRLWNISMOWKQS-SECBINFHSA-N. The full InChI is InChI=1S/C12H16O5/c1-4-8(13)5-9(14)6-10-7-11(15)17-12(2,3)16-10/h4,7,9,14H,1,5-6H2,2-3H3/t9-/m1/s1.
What are the key properties of 6-[(2S)-2-hydroxy-4-oxohex-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one?
6-[(2S)-2-hydroxy-4-oxohex-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one has a molecular weight of 240.25 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-hydroxy-4-oxohex-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 24864800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).