[(2S,3R,5R)-5-(3-bromopropa-1,2-dienyl)-2-[(2Z,5E)-octa-2,5-dienyl]oxolan-3-yl] acetate

C17H23BrO3 — CID 162942096

IUPAC[(2S,3R,5R)-5-(3-bromopropa-1,2-dienyl)-2-[(2Z,5E)-octa-2,5-dienyl]oxolan-3-yl] acetate
SMILESCC/C=C/C/C=C\C[C@@H]1O[C@@H](C=C=CBr)C[C@H]1OC(C)=O
InChIInChI=1S/C17H23BrO3/c1-3-4-5-6-7-8-11-16-17(20-14(2)19)13-15(21-16)10-9-12-18/h4-5,7-8,10,12,15-17H,3,6,11,13H2,1-2H3/b5-4+,8-7-/t9?,15-,16-,17+/m0/s1
InChIKeyADPYLPCYOQTHGO-FUIUIGDQSA-N
MW355.27 g/mol
LogP4.44
Rot. Bonds7

About [(2S,3R,5R)-5-(3-bromopropa-1,2-dienyl)-2-[(2Z,5E)-octa-2,5-dienyl]oxolan-3-yl] acetate

[(2S,3R,5R)-5-(3-bromopropa-1,2-dienyl)-2-[(2Z,5E)-octa-2,5-dienyl]oxolan-3-yl] acetate (PubChem CID 162942096) has the molecular formula C17H23BrO3 and a molecular weight of 355.27 g/mol. Its IUPAC name is [(2S,3R,5R)-5-(3-bromopropa-1,2-dienyl)-2-[(2Z,5E)-octa-2,5-dienyl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,5R)-5-(3-bromopropa-1,2-dienyl)-2-[(2Z,5E)-octa-2,5-dienyl]oxolan-3-yl] acetate
PubChem CID162942096
Molecular FormulaC17H23BrO3
Molecular Weight355.27 g/mol
Exact Mass354.08
IUPAC Name[(2S,3R,5R)-5-(3-bromopropa-1,2-dienyl)-2-[(2Z,5E)-octa-2,5-dienyl]oxolan-3-yl] acetate
SMILESCC/C=C/C/C=C\C[C@@H]1O[C@@H](C=C=CBr)C[C@H]1OC(C)=O
InChIInChI=1S/C17H23BrO3/c1-3-4-5-6-7-8-11-16-17(20-14(2)19)13-15(21-16)10-9-12-18/h4-5,7-8,10,12,15-17H,3,6,11,13H2,1-2H3/b5-4+,8-7-/t9?,15-,16-,17+/m0/s1
InChIKeyADPYLPCYOQTHGO-FUIUIGDQSA-N
XLogP4.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2S,3R,5R)-5-(3-bromopropa-1,2-dienyl)-2-[(2Z,5E)-octa-2,5-dienyl]oxolan-3-yl] acetate 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

[5-(1-bromohex-3-enyl)-2-pent-2-en-4-ynyloxolan-3-yl] acetate
CID 73089078
[(1S,3S,5S,6R,7R,9S,10S)-6,9-dibromo-3-(3-bromopropa-1,2-dienyl)-10-hydroxy-5-methyl-4,13-dioxabicyclo[8.2.1]tridec-11-en-7-yl] acetate
CID 102147475
[(2R,3R,5R)-5-[(E,1S)-1-hydroxyhex-3-enyl]-2-[(E)-5-trimethylsilylpent-2-en-4-ynyl]oxolan-3-yl] acetate
CID 11405870
(2R,3aS,5S,6aS)-5-[(E,1S)-1-bromohex-3-enyl]-2-(3-bromopropa-1,2-dienyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 100960308
[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl] acetate
CID 174596097
[(2R,3R,4R)-2-ethyl-6-hydroxy-3-methyloxan-4-yl] acetate
CID 134194797
(4Z,7Z)-9-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]nona-4,7-dienoic acid
CID 11638767
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-[(Z)-hex-3-enoxy]oxan-2-yl]methyl acetate
CID 11222514
2-(5-bromohepta-2,4-dienyl)-5-(3-bromopropa-1,2-dienyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 163109130
3-heptadeca-2,8,11,14-tetraenyloxirane-2-carboxylic acid
CID 123415441
[2-(2-acetyloxy-3-bromooct-5-enyl)-5-propa-1,2-dienoxyoxolan-3-yl] acetate
CID 163006775
(2R,3aR,5R,6S,8Z,10aR)-6-bromo-2-(3-bromopropa-1,2-dienyl)-5-ethyl-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonine
CID 636552

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5R)-5-(3-bromopropa-1,2-dienyl)-2-[(2Z,5E)-octa-2,5-dienyl]oxolan-3-yl] acetate?
The IUPAC name of [(2S,3R,5R)-5-(3-bromopropa-1,2-dienyl)-2-[(2Z,5E)-octa-2,5-dienyl]oxolan-3-yl] acetate (CID 162942096) is [(2S,3R,5R)-5-(3-bromopropa-1,2-dienyl)-2-[(2Z,5E)-octa-2,5-dienyl]oxolan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,5R)-5-(3-bromopropa-1,2-dienyl)-2-[(2Z,5E)-octa-2,5-dienyl]oxolan-3-yl] acetate?
The canonical SMILES for [(2S,3R,5R)-5-(3-bromopropa-1,2-dienyl)-2-[(2Z,5E)-octa-2,5-dienyl]oxolan-3-yl] acetate is CC/C=C/C/C=C\C[C@@H]1O[C@@H](C=C=CBr)C[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,5R)-5-(3-bromopropa-1,2-dienyl)-2-[(2Z,5E)-octa-2,5-dienyl]oxolan-3-yl] acetate?
The InChIKey is ADPYLPCYOQTHGO-FUIUIGDQSA-N. The full InChI is InChI=1S/C17H23BrO3/c1-3-4-5-6-7-8-11-16-17(20-14(2)19)13-15(21-16)10-9-12-18/h4-5,7-8,10,12,15-17H,3,6,11,13H2,1-2H3/b5-4+,8-7-/t9?,15-,16-,17+/m0/s1.
What are the key properties of [(2S,3R,5R)-5-(3-bromopropa-1,2-dienyl)-2-[(2Z,5E)-octa-2,5-dienyl]oxolan-3-yl] acetate?
[(2S,3R,5R)-5-(3-bromopropa-1,2-dienyl)-2-[(2Z,5E)-octa-2,5-dienyl]oxolan-3-yl] acetate has a molecular weight of 355.27 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5R)-5-(3-bromopropa-1,2-dienyl)-2-[(2Z,5E)-octa-2,5-dienyl]oxolan-3-yl] acetate is sourced from PubChem (CID 162942096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).