(2S)-4-[(E,2R)-5-bromo-2-(oxan-2-yloxy)pent-4-enyl]-2-methyl-2H-furan-5-one

C15H21BrO4 — CID 10904077

IUPAC(2S)-4-[(E,2R)-5-bromo-2-(oxan-2-yloxy)pent-4-enyl]-2-methyl-2H-furan-5-one
SMILESC[C@H]1C=C(C[C@@H](C/C=C/Br)OC2CCCCO2)C(=O)O1
InChIInChI=1S/C15H21BrO4/c1-11-9-12(15(17)19-11)10-13(5-4-7-16)20-14-6-2-3-8-18-14/h4,7,9,11,13-14H,2-3,5-6,8,10H2,1H3/b7-4+/t11-,13+,14?/m0/s1
InChIKeyDXJZWUBDSAHLQF-KRWCQESMSA-N
MW345.23 g/mol
LogP3.46
Rot. Bonds6

About (2S)-4-[(E,2R)-5-bromo-2-(oxan-2-yloxy)pent-4-enyl]-2-methyl-2H-furan-5-one

(2S)-4-[(E,2R)-5-bromo-2-(oxan-2-yloxy)pent-4-enyl]-2-methyl-2H-furan-5-one (PubChem CID 10904077) has the molecular formula C15H21BrO4 and a molecular weight of 345.23 g/mol. Its IUPAC name is (2S)-4-[(E,2R)-5-bromo-2-(oxan-2-yloxy)pent-4-enyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[(E,2R)-5-bromo-2-(oxan-2-yloxy)pent-4-enyl]-2-methyl-2H-furan-5-one
PubChem CID10904077
Molecular FormulaC15H21BrO4
Molecular Weight345.23 g/mol
Exact Mass344.06
IUPAC Name(2S)-4-[(E,2R)-5-bromo-2-(oxan-2-yloxy)pent-4-enyl]-2-methyl-2H-furan-5-one
SMILESC[C@H]1C=C(C[C@@H](C/C=C/Br)OC2CCCCO2)C(=O)O1
InChIInChI=1S/C15H21BrO4/c1-11-9-12(15(17)19-11)10-13(5-4-7-16)20-14-6-2-3-8-18-14/h4,7,9,11,13-14H,2-3,5-6,8,10H2,1H3/b7-4+/t11-,13+,14?/m0/s1
InChIKeyDXJZWUBDSAHLQF-KRWCQESMSA-N
XLogP3.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-4-[(E,2R)-5-bromo-2-(oxan-2-yloxy)pent-4-enyl]-2-methyl-2H-furan-5-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

ethyl (5S)-5-(2-bromo-1-ethoxyethoxy)cyclopentene-1-carboxylate
CID 10859772
ethyl (5R)-5-(2-bromo-1-ethoxyethoxy)cyclopentene-1-carboxylate
CID 11141312
Ethyl 2-ethenyl-5-[3-(oxan-2-yloxy)propyl]-2,3-dihydrofuran-4-carboxylate
CID 11536878
methyl (E)-5-(oxan-2-yloxy)-2-propylhex-2-enoate
CID 44249472

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(E,2R)-5-bromo-2-(oxan-2-yloxy)pent-4-enyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[(E,2R)-5-bromo-2-(oxan-2-yloxy)pent-4-enyl]-2-methyl-2H-furan-5-one (CID 10904077) is (2S)-4-[(E,2R)-5-bromo-2-(oxan-2-yloxy)pent-4-enyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[(E,2R)-5-bromo-2-(oxan-2-yloxy)pent-4-enyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[(E,2R)-5-bromo-2-(oxan-2-yloxy)pent-4-enyl]-2-methyl-2H-furan-5-one is C[C@H]1C=C(C[C@@H](C/C=C/Br)OC2CCCCO2)C(=O)O1.
What is the InChIKey of (2S)-4-[(E,2R)-5-bromo-2-(oxan-2-yloxy)pent-4-enyl]-2-methyl-2H-furan-5-one?
The InChIKey is DXJZWUBDSAHLQF-KRWCQESMSA-N. The full InChI is InChI=1S/C15H21BrO4/c1-11-9-12(15(17)19-11)10-13(5-4-7-16)20-14-6-2-3-8-18-14/h4,7,9,11,13-14H,2-3,5-6,8,10H2,1H3/b7-4+/t11-,13+,14?/m0/s1.
What are the key properties of (2S)-4-[(E,2R)-5-bromo-2-(oxan-2-yloxy)pent-4-enyl]-2-methyl-2H-furan-5-one?
(2S)-4-[(E,2R)-5-bromo-2-(oxan-2-yloxy)pent-4-enyl]-2-methyl-2H-furan-5-one has a molecular weight of 345.23 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(E,2R)-5-bromo-2-(oxan-2-yloxy)pent-4-enyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 10904077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).