[(1S,4S,5R)-3-bromo-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] acetate

C8H9BrO4 — CID 15939235

IUPAC[(1S,4S,5R)-3-bromo-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] acetate
SMILESCC(=O)O[C@@H]1C(Br)=C[C@H]2CO[C@@H]1O2
InChIInChI=1S/C8H9BrO4/c1-4(10)12-7-6(9)2-5-3-11-8(7)13-5/h2,5,7-8H,3H2,1H3/t5-,7+,8+/m0/s1
InChIKeyPGDBKAOHSKLLMF-UIISKDMLSA-N
MW249.06 g/mol
LogP0.95
Rot. Bonds1

About [(1S,4S,5R)-3-bromo-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] acetate

[(1S,4S,5R)-3-bromo-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] acetate (PubChem CID 15939235) has the molecular formula C8H9BrO4 and a molecular weight of 249.06 g/mol. Its IUPAC name is [(1S,4S,5R)-3-bromo-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] acetate.

Molecular Properties

Compound Name[(1S,4S,5R)-3-bromo-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] acetate
PubChem CID15939235
Molecular FormulaC8H9BrO4
Molecular Weight249.06 g/mol
Exact Mass247.97
IUPAC Name[(1S,4S,5R)-3-bromo-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] acetate
SMILESCC(=O)O[C@@H]1C(Br)=C[C@H]2CO[C@@H]1O2
InChIInChI=1S/C8H9BrO4/c1-4(10)12-7-6(9)2-5-3-11-8(7)13-5/h2,5,7-8H,3H2,1H3/t5-,7+,8+/m0/s1
InChIKeyPGDBKAOHSKLLMF-UIISKDMLSA-N
XLogP0.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.06
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,4S,5R)-3-bromo-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

2-O-acetyl-1,6-anhydro-3,4-dideoxy-2-C-methyl-beta-D-threo-hex-3-enopyranose
CID 70132262
[(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] prop-2-enoate
CID 138981935
[((1s,4s,5r)-6,8-Dioxabicyclo-[3.2.1]oct-2-en-4-yloxy)methyl]acetate
CID 137332162
(3-acetyloxy-5-bromo-6-ethoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 146164808
[(1R,2S,5R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-yl] acetate
CID 10964932
methyl 2-[[(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]oxy]acetate
CID 26342989
Gacnvtzzwmfjou-gcjdjsowsa-
CID 50936958
2-O-acetyl-1,6-anhydro-3,4-dideoxy-beta-D-erythro-hex-3-e nopyranose
CID 14585262
1,6-anhydro-3-bromo-3,4-dideoxy-beta-D-glycero-hex-3-enopyranos-2-ulose ethylene acetal
CID 86748385
[(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] methyl carbonate
CID 141564096
6,8-Dioxabicyclo[3.2.1]oct-2-en-4-yl prop-2-enoate
CID 155068985
2-(6,8-Dioxabicyclo[3.2.1]oct-2-en-4-yloxycarbonyloxy)ethyl prop-2-enoate
CID 176657855

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5R)-3-bromo-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] acetate?
The IUPAC name of [(1S,4S,5R)-3-bromo-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] acetate (CID 15939235) is [(1S,4S,5R)-3-bromo-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] acetate.
What is the SMILES notation for [(1S,4S,5R)-3-bromo-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] acetate?
The canonical SMILES for [(1S,4S,5R)-3-bromo-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] acetate is CC(=O)O[C@@H]1C(Br)=C[C@H]2CO[C@@H]1O2.
What is the InChIKey of [(1S,4S,5R)-3-bromo-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] acetate?
The InChIKey is PGDBKAOHSKLLMF-UIISKDMLSA-N. The full InChI is InChI=1S/C8H9BrO4/c1-4(10)12-7-6(9)2-5-3-11-8(7)13-5/h2,5,7-8H,3H2,1H3/t5-,7+,8+/m0/s1.
What are the key properties of [(1S,4S,5R)-3-bromo-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] acetate?
[(1S,4S,5R)-3-bromo-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] acetate has a molecular weight of 249.06 g/mol, XLogP of 0.95, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5R)-3-bromo-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] acetate is sourced from PubChem (CID 15939235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).