(4R,5S)-5-[(E)-hept-1-enyl]-4-tetradecanoyloxolan-2-one

C25H44O3 — CID 152780991

IUPAC(4R,5S)-5-[(E)-hept-1-enyl]-4-tetradecanoyloxolan-2-one
SMILESCCCCC/C=C/[C@@H]1OC(=O)C[C@H]1C(=O)CCCCCCCCCCCCC
InChIInChI=1S/C25H44O3/c1-3-5-7-9-10-11-12-13-14-16-17-19-23(26)22-21-25(27)28-24(22)20-18-15-8-6-4-2/h18,20,22,24H,3-17,19,21H2,1-2H3/b20-18+/t22-,24-/m0/s1
InChIKeyDXIALXAGLITAEK-DOANJADRSA-N
MW392.62 g/mol
LogP7.32
Rot. Bonds18

About (4R,5S)-5-[(E)-hept-1-enyl]-4-tetradecanoyloxolan-2-one

(4R,5S)-5-[(E)-hept-1-enyl]-4-tetradecanoyloxolan-2-one (PubChem CID 152780991) has the molecular formula C25H44O3 and a molecular weight of 392.62 g/mol. Its IUPAC name is (4R,5S)-5-[(E)-hept-1-enyl]-4-tetradecanoyloxolan-2-one.

Molecular Properties

Compound Name(4R,5S)-5-[(E)-hept-1-enyl]-4-tetradecanoyloxolan-2-one
PubChem CID152780991
Molecular FormulaC25H44O3
Molecular Weight392.62 g/mol
Exact Mass392.33
IUPAC Name(4R,5S)-5-[(E)-hept-1-enyl]-4-tetradecanoyloxolan-2-one
SMILESCCCCC/C=C/[C@@H]1OC(=O)C[C@H]1C(=O)CCCCCCCCCCCCC
InChIInChI=1S/C25H44O3/c1-3-5-7-9-10-11-12-13-14-16-17-19-23(26)22-21-25(27)28-24(22)20-18-15-8-6-4-2/h18,20,22,24H,3-17,19,21H2,1-2H3/b20-18+/t22-,24-/m0/s1
InChIKeyDXIALXAGLITAEK-DOANJADRSA-N
XLogP7.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.62
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

MKN-003a
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CID 282782
Sarcostolide G
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6-((1R,5R)-5-heptyl-4-oxocyclopent-2-enyloxy)hexanoic acid
CID 16046721
(2S)-2-(6-methyl-7-oxooctyl)-2H-furan-5-one
CID 10799173
[(2S,3S,4R)-2-methyl-4-[(Z)-14-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tetradec-7-enyl]-5-oxooxolan-3-yl] acetate
CID 11744395
Anhydroverlotorin
CID 14355472
(3aR,5S,6aR)-5,6a-diethyl-5-[(1E,4R,5E)-4-ethyl-2-methylocta-1,5-dienyl]-3a,6-dihydro-3H-furo[3,2-b]furan-2-one
CID 129861590
NCGC00380913-01_C20H28O5_2(3H)-Furanone, 5-[4-[1-(acetyloxy)-4-oxo-5-[(2Z)-2-penten-1-yl]-2-cyclopenten-1-yl]butyl]dihydro-
CID 51136449
(3R,3aS,10E,11aS)-3-(methoxymethyl)-6,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 44568253
10-Methyl-3,6-dimethylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2,7-dione
CID 325147

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-[(E)-hept-1-enyl]-4-tetradecanoyloxolan-2-one?
The IUPAC name of (4R,5S)-5-[(E)-hept-1-enyl]-4-tetradecanoyloxolan-2-one (CID 152780991) is (4R,5S)-5-[(E)-hept-1-enyl]-4-tetradecanoyloxolan-2-one.
What is the SMILES notation for (4R,5S)-5-[(E)-hept-1-enyl]-4-tetradecanoyloxolan-2-one?
The canonical SMILES for (4R,5S)-5-[(E)-hept-1-enyl]-4-tetradecanoyloxolan-2-one is CCCCC/C=C/[C@@H]1OC(=O)C[C@H]1C(=O)CCCCCCCCCCCCC.
What is the InChIKey of (4R,5S)-5-[(E)-hept-1-enyl]-4-tetradecanoyloxolan-2-one?
The InChIKey is DXIALXAGLITAEK-DOANJADRSA-N. The full InChI is InChI=1S/C25H44O3/c1-3-5-7-9-10-11-12-13-14-16-17-19-23(26)22-21-25(27)28-24(22)20-18-15-8-6-4-2/h18,20,22,24H,3-17,19,21H2,1-2H3/b20-18+/t22-,24-/m0/s1.
What are the key properties of (4R,5S)-5-[(E)-hept-1-enyl]-4-tetradecanoyloxolan-2-one?
(4R,5S)-5-[(E)-hept-1-enyl]-4-tetradecanoyloxolan-2-one has a molecular weight of 392.62 g/mol, XLogP of 7.32, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-[(E)-hept-1-enyl]-4-tetradecanoyloxolan-2-one is sourced from PubChem (CID 152780991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).