delta-Octalactone

Details

• Internal ID: 1bd4ac9e-ab51-4500-81bd-247cc809b227
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: 6-propyloxan-2-one
• SMILES (Canonical): CCCC1CCCC(=O)O1
• SMILES (Isomeric): CCCC1CCCC(=O)O1
• InChI: InChI=1S/C8H14O2/c1-2-4-7-5-3-6-8(9)10-7/h7H,2-6H2,1H3
• InChI Key: FYTRVXSHONWYNE-UHFFFAOYSA-N
• Popularity: 79 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₄O₂
• Molecular Weight: 142.20 g/mol
• Exact Mass: 142.099379685 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 1.90

Synonyms

• DELTA-OCTALACTONE
• delta-Octanolactone
• 5-Octanolide
• 6-propyloxan-2-one
• 5-Hydroxyoctanoic acid lactone
• 2H-Pyran-2-one, tetrahydro-6-propyl-
• delta-octanolide
• Tetrahydro-6-propyl-2H-pyran-2-one
• .delta.-Octalactone
• FEMA No. 3214
• 6-Propyltetrahydro-2H-pyran-2-one
• 6-Propyl-tetrahydropyran-2-one
• DTXSID5047164
• 8AA944C37V
• MFCD00144051
• 5-Hydroxyoctanoic acid .delta.-lactone
• 5-Octalactone
• 5-Propyl-5-hydroxypentanoic acid lactone
• delta-Propyl-delta-valerolactone
• EINECS 211-820-5
• BRN 0111515
• octanolactone
• UNII-8AA944C37V
• ?-Octanolactone
• .beta.-Octalactone
• .delta.-Octanolide
• Octanoic acid, 5-hydroxy-, lactone
• .delta.-Octanolactone
• .delta.-Propylvalerolactone
• 5-17-09-00068 (Beilstein Handbook Reference)
• SCHEMBL310717
• DELTA-OCTALACTONE [FCC]
• delta-Octanolactone, AldrichCPR
• CHEMBL3182050
• DTXCID3027164
• (RS)-.DELTA.-OCTALACTONE
• CHEBI:180286
• FYTRVXSHONWYNE-UHFFFAOYSA-N
• .DELTA.-OCTALACTONE [FHFI]
• Tox21_302699
• LMFA07040017
• 6-Propyltetrahydro-2H-pyran-2-one #
• AKOS015902477
• CS-W018288
• xi-Tetrahydro-6-propyl-2H-pyran-2-one
• NCGC00256846-01
• AS-56636
• CAS-698-76-0
• SY050131
• FT-0620494
• O0220
• Octanoic acid, 5-hydroxy-, .delta.-lactone
• D70795
• EN300-817814
• W-104580
• Q27270106

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.43%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.90%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.38%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.42%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.56%	96.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.18%	93.04%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.70%	92.62%
CHEMBL5255	O00206	Toll-like receptor 4	80.80%	92.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.07%	100.00%

Plants that contains it

• Carica papaya
• Gossypium hirsutum
• Mangifera indica
• Melissa officinalis

Cross-Links

• PubChem: 12777
• LOTUS: LTS0182186
• wikiData: Q27270106