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

C17H28O3 — CID 71665542

IUPAC(5S)-5-ethyl-5-[(2R,3S)-3-ethyl-3-(2-methylhexyl)oxiran-2-yl]furan-2-one
SMILESCCCCC(C)C[C@]1(CC)O[C@H]1[C@]1(CC)C=CC(=O)O1
InChIInChI=1S/C17H28O3/c1-5-8-9-13(4)12-17(7-3)15(20-17)16(6-2)11-10-14(18)19-16/h10-11,13,15H,5-9,12H2,1-4H3/t13?,15-,16-,17-/m0/s1
InChIKeyANBMBUKJZWVDLO-TXJLAWCJSA-N
MW280.41 g/mol
LogP4.01
Rot. Bonds8

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

(5S)-5-ethyl-5-[(2R,3S)-3-ethyl-3-(2-methylhexyl)oxiran-2-yl]furan-2-one (PubChem CID 71665542) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is (5S)-5-ethyl-5-[(2R,3S)-3-ethyl-3-(2-methylhexyl)oxiran-2-yl]furan-2-one.

Molecular Properties

Compound Name(5S)-5-ethyl-5-[(2R,3S)-3-ethyl-3-(2-methylhexyl)oxiran-2-yl]furan-2-one
PubChem CID71665542
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name(5S)-5-ethyl-5-[(2R,3S)-3-ethyl-3-(2-methylhexyl)oxiran-2-yl]furan-2-one
SMILESCCCCC(C)C[C@]1(CC)O[C@H]1[C@]1(CC)C=CC(=O)O1
InChIInChI=1S/C17H28O3/c1-5-8-9-13(4)12-17(7-3)15(20-17)16(6-2)11-10-14(18)19-16/h10-11,13,15H,5-9,12H2,1-4H3/t13?,15-,16-,17-/m0/s1
InChIKeyANBMBUKJZWVDLO-TXJLAWCJSA-N
XLogP4.01
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.01
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-methylhexyl)oxiran-2-yl]furan-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-ethyl-2-methyl-1-(2-methylhexyl)cyclobutane
CID 123200605
methyl 4-[3-ethyl-3-(2-methylhexyl)oxiran-2-yl]-4-hydroxyhex-2-enoate
CID 163156864
3-methylheptane;oxotitanium
CID 174602327
5-butyl-5-(trifluoromethyl)furan-2-one
CID 72697428
6-[(2S)-2-hydroxyhexyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 10421304
(2S)-8-bromo-2-[(2R)-2-ethyl-5-oxofuran-2-yl]-2,3-dihydrochromen-4-one
CID 155929619
5-butyl-5-(3,5-dimethylphenyl)furan-2-one
CID 101480693
4-methyl-1-(2-methylheptyl)-2-oxabicyclo[1.1.1]pentane
CID 91243411
2,2-dimethyl-3-[(3R)-3-methylnonyl]oxirane
CID 11052980
2,2,6,6-tetraethyl-5-propan-2-yl-1,3-dioxan-4-one
CID 10400192
1-(2-methyldodecyl)pyrrole-2,5-dione
CID 129274681
3-methylheptane;nickel
CID 158967838

Frequently Asked Questions

What is the IUPAC name of (5S)-5-ethyl-5-[(2R,3S)-3-ethyl-3-(2-methylhexyl)oxiran-2-yl]furan-2-one?
The IUPAC name of (5S)-5-ethyl-5-[(2R,3S)-3-ethyl-3-(2-methylhexyl)oxiran-2-yl]furan-2-one (CID 71665542) is (5S)-5-ethyl-5-[(2R,3S)-3-ethyl-3-(2-methylhexyl)oxiran-2-yl]furan-2-one.
What is the SMILES notation for (5S)-5-ethyl-5-[(2R,3S)-3-ethyl-3-(2-methylhexyl)oxiran-2-yl]furan-2-one?
The canonical SMILES for (5S)-5-ethyl-5-[(2R,3S)-3-ethyl-3-(2-methylhexyl)oxiran-2-yl]furan-2-one is CCCCC(C)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-methylhexyl)oxiran-2-yl]furan-2-one?
The InChIKey is ANBMBUKJZWVDLO-TXJLAWCJSA-N. The full InChI is InChI=1S/C17H28O3/c1-5-8-9-13(4)12-17(7-3)15(20-17)16(6-2)11-10-14(18)19-16/h10-11,13,15H,5-9,12H2,1-4H3/t13?,15-,16-,17-/m0/s1.
What are the key properties of (5S)-5-ethyl-5-[(2R,3S)-3-ethyl-3-(2-methylhexyl)oxiran-2-yl]furan-2-one?
(5S)-5-ethyl-5-[(2R,3S)-3-ethyl-3-(2-methylhexyl)oxiran-2-yl]furan-2-one has a molecular weight of 280.41 g/mol, XLogP of 4.01, 8 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-methylhexyl)oxiran-2-yl]furan-2-one is sourced from PubChem (CID 71665542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).