[(Z,1S)-1-[(2S,7R)-7-[(1S)-1-bromopropyl]-2,3,6,7-tetrahydrooxepin-2-yl]hex-3-en-5-ynyl] acetate

C17H23BrO3 — CID 163098546

IUPAC[(Z,1S)-1-[(2S,7R)-7-[(1S)-1-bromopropyl]-2,3,6,7-tetrahydrooxepin-2-yl]hex-3-en-5-ynyl] acetate
SMILESC#C/C=C\C[C@H](OC(C)=O)[C@@H]1CC=CC[C@H]([C@@H](Br)CC)O1
InChIInChI=1S/C17H23BrO3/c1-4-6-7-11-16(20-13(3)19)17-12-9-8-10-15(21-17)14(18)5-2/h1,6-9,14-17H,5,10-12H2,2-3H3/b7-6-/t14-,15+,16-,17-/m0/s1
InChIKeyOELZRAJPVXSYFO-PPLLAWBQSA-N
MW355.27 g/mol
LogP3.77
Rot. Bonds6

About [(Z,1S)-1-[(2S,7R)-7-[(1S)-1-bromopropyl]-2,3,6,7-tetrahydrooxepin-2-yl]hex-3-en-5-ynyl] acetate

[(Z,1S)-1-[(2S,7R)-7-[(1S)-1-bromopropyl]-2,3,6,7-tetrahydrooxepin-2-yl]hex-3-en-5-ynyl] acetate (PubChem CID 163098546) has the molecular formula C17H23BrO3 and a molecular weight of 355.27 g/mol. Its IUPAC name is [(Z,1S)-1-[(2S,7R)-7-[(1S)-1-bromopropyl]-2,3,6,7-tetrahydrooxepin-2-yl]hex-3-en-5-ynyl] acetate.

Molecular Properties

Compound Name[(Z,1S)-1-[(2S,7R)-7-[(1S)-1-bromopropyl]-2,3,6,7-tetrahydrooxepin-2-yl]hex-3-en-5-ynyl] acetate
PubChem CID163098546
Molecular FormulaC17H23BrO3
Molecular Weight355.27 g/mol
Exact Mass354.08
IUPAC Name[(Z,1S)-1-[(2S,7R)-7-[(1S)-1-bromopropyl]-2,3,6,7-tetrahydrooxepin-2-yl]hex-3-en-5-ynyl] acetate
SMILESC#C/C=C\C[C@H](OC(C)=O)[C@@H]1CC=CC[C@H]([C@@H](Br)CC)O1
InChIInChI=1S/C17H23BrO3/c1-4-6-7-11-16(20-13(3)19)17-12-9-8-10-15(21-17)14(18)5-2/h1,6-9,14-17H,5,10-12H2,2-3H3/b7-6-/t14-,15+,16-,17-/m0/s1
InChIKeyOELZRAJPVXSYFO-PPLLAWBQSA-N
XLogP3.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z,1S)-1-[(2S,7R)-7-[(1S)-1-bromopropyl]-2,3,6,7-tetrahydrooxepin-2-yl]hex-3-en-5-ynyl] acetate?
The IUPAC name of [(Z,1S)-1-[(2S,7R)-7-[(1S)-1-bromopropyl]-2,3,6,7-tetrahydrooxepin-2-yl]hex-3-en-5-ynyl] acetate (CID 163098546) is [(Z,1S)-1-[(2S,7R)-7-[(1S)-1-bromopropyl]-2,3,6,7-tetrahydrooxepin-2-yl]hex-3-en-5-ynyl] acetate.
What is the SMILES notation for [(Z,1S)-1-[(2S,7R)-7-[(1S)-1-bromopropyl]-2,3,6,7-tetrahydrooxepin-2-yl]hex-3-en-5-ynyl] acetate?
The canonical SMILES for [(Z,1S)-1-[(2S,7R)-7-[(1S)-1-bromopropyl]-2,3,6,7-tetrahydrooxepin-2-yl]hex-3-en-5-ynyl] acetate is C#C/C=C\C[C@H](OC(C)=O)[C@@H]1CC=CC[C@H]([C@@H](Br)CC)O1.
What is the InChIKey of [(Z,1S)-1-[(2S,7R)-7-[(1S)-1-bromopropyl]-2,3,6,7-tetrahydrooxepin-2-yl]hex-3-en-5-ynyl] acetate?
The InChIKey is OELZRAJPVXSYFO-PPLLAWBQSA-N. The full InChI is InChI=1S/C17H23BrO3/c1-4-6-7-11-16(20-13(3)19)17-12-9-8-10-15(21-17)14(18)5-2/h1,6-9,14-17H,5,10-12H2,2-3H3/b7-6-/t14-,15+,16-,17-/m0/s1.
What are the key properties of [(Z,1S)-1-[(2S,7R)-7-[(1S)-1-bromopropyl]-2,3,6,7-tetrahydrooxepin-2-yl]hex-3-en-5-ynyl] acetate?
[(Z,1S)-1-[(2S,7R)-7-[(1S)-1-bromopropyl]-2,3,6,7-tetrahydrooxepin-2-yl]hex-3-en-5-ynyl] acetate has a molecular weight of 355.27 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,1S)-1-[(2S,7R)-7-[(1S)-1-bromopropyl]-2,3,6,7-tetrahydrooxepin-2-yl]hex-3-en-5-ynyl] acetate is sourced from PubChem (CID 163098546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).