(5S)-5-ethyl-5-[(2R,3S)-3-ethyl-3-(2-ethylhexyl)oxiran-2-yl]furan-2-one

C18H30O3 — CID 71665595

IUPAC(5S)-5-ethyl-5-[(2R,3S)-3-ethyl-3-(2-ethylhexyl)oxiran-2-yl]furan-2-one
SMILESCCCCC(CC)C[C@]1(CC)O[C@H]1[C@]1(CC)C=CC(=O)O1
InChIInChI=1S/C18H30O3/c1-5-9-10-14(6-2)13-18(8-4)16(21-18)17(7-3)12-11-15(19)20-17/h11-12,14,16H,5-10,13H2,1-4H3/t14?,16-,17-,18-/m0/s1
InChIKeyUYKLIVZPURVAGU-ZWBPCXSVSA-N
MW294.44 g/mol
LogP4.40
Rot. Bonds9

About (5S)-5-ethyl-5-[(2R,3S)-3-ethyl-3-(2-ethylhexyl)oxiran-2-yl]furan-2-one

(5S)-5-ethyl-5-[(2R,3S)-3-ethyl-3-(2-ethylhexyl)oxiran-2-yl]furan-2-one (PubChem CID 71665595) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is (5S)-5-ethyl-5-[(2R,3S)-3-ethyl-3-(2-ethylhexyl)oxiran-2-yl]furan-2-one.

Molecular Properties

Compound Name(5S)-5-ethyl-5-[(2R,3S)-3-ethyl-3-(2-ethylhexyl)oxiran-2-yl]furan-2-one
PubChem CID71665595
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name(5S)-5-ethyl-5-[(2R,3S)-3-ethyl-3-(2-ethylhexyl)oxiran-2-yl]furan-2-one
SMILESCCCCC(CC)C[C@]1(CC)O[C@H]1[C@]1(CC)C=CC(=O)O1
InChIInChI=1S/C18H30O3/c1-5-9-10-14(6-2)13-18(8-4)16(21-18)17(7-3)12-11-15(19)20-17/h11-12,14,16H,5-10,13H2,1-4H3/t14?,16-,17-,18-/m0/s1
InChIKeyUYKLIVZPURVAGU-ZWBPCXSVSA-N
XLogP4.40
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (5S)-5-ethyl-5-[(2R,3S)-3-ethyl-3-(2-ethylhexyl)oxiran-2-yl]furan-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S)-5-ethyl-5-[(2R,3S)-3-ethyl-3-(2-ethylhexyl)oxiran-2-yl]furan-2-one?
The IUPAC name of (5S)-5-ethyl-5-[(2R,3S)-3-ethyl-3-(2-ethylhexyl)oxiran-2-yl]furan-2-one (CID 71665595) is (5S)-5-ethyl-5-[(2R,3S)-3-ethyl-3-(2-ethylhexyl)oxiran-2-yl]furan-2-one.
What is the SMILES notation for (5S)-5-ethyl-5-[(2R,3S)-3-ethyl-3-(2-ethylhexyl)oxiran-2-yl]furan-2-one?
The canonical SMILES for (5S)-5-ethyl-5-[(2R,3S)-3-ethyl-3-(2-ethylhexyl)oxiran-2-yl]furan-2-one is CCCCC(CC)C[C@]1(CC)O[C@H]1[C@]1(CC)C=CC(=O)O1.
What is the InChIKey of (5S)-5-ethyl-5-[(2R,3S)-3-ethyl-3-(2-ethylhexyl)oxiran-2-yl]furan-2-one?
The InChIKey is UYKLIVZPURVAGU-ZWBPCXSVSA-N. The full InChI is InChI=1S/C18H30O3/c1-5-9-10-14(6-2)13-18(8-4)16(21-18)17(7-3)12-11-15(19)20-17/h11-12,14,16H,5-10,13H2,1-4H3/t14?,16-,17-,18-/m0/s1.
What are the key properties of (5S)-5-ethyl-5-[(2R,3S)-3-ethyl-3-(2-ethylhexyl)oxiran-2-yl]furan-2-one?
(5S)-5-ethyl-5-[(2R,3S)-3-ethyl-3-(2-ethylhexyl)oxiran-2-yl]furan-2-one has a molecular weight of 294.44 g/mol, XLogP of 4.40, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-ethyl-5-[(2R,3S)-3-ethyl-3-(2-ethylhexyl)oxiran-2-yl]furan-2-one is sourced from PubChem (CID 71665595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).