(1S,2S,4S,7S)-5-bromo-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene

C6H5BrO2 — CID 101084591

IUPAC(1S,2S,4S,7S)-5-bromo-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene
SMILESBrC1=C[C@@H]2O[C@@H]2[C@@H]2O[C@H]12
InChIInChI=1S/C6H5BrO2/c7-2-1-3-5(8-3)6-4(2)9-6/h1,3-6H/t3-,4+,5-,6+/m0/s1
InChIKeyMZYVRDXKGKSXPK-BGPJRJDNSA-N
MW189.01 g/mol
LogP0.81
Rot. Bonds

About (1S,2S,4S,7S)-5-bromo-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene

(1S,2S,4S,7S)-5-bromo-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene (PubChem CID 101084591) has the molecular formula C6H5BrO2 and a molecular weight of 189.01 g/mol. Its IUPAC name is (1S,2S,4S,7S)-5-bromo-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene.

Molecular Properties

Compound Name(1S,2S,4S,7S)-5-bromo-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene
PubChem CID101084591
Molecular FormulaC6H5BrO2
Molecular Weight189.01 g/mol
Exact Mass187.95
IUPAC Name(1S,2S,4S,7S)-5-bromo-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene
SMILESBrC1=C[C@@H]2O[C@@H]2[C@@H]2O[C@H]12
InChIInChI=1S/C6H5BrO2/c7-2-1-3-5(8-3)6-4(2)9-6/h1,3-6H/t3-,4+,5-,6+/m0/s1
InChIKeyMZYVRDXKGKSXPK-BGPJRJDNSA-N
XLogP0.81
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.01
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2S,4S,7S)-5-bromo-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene with MolForge

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Related Compounds

3,8-Dioxatricyclo(5.1.0.0~2,4~)oct-5-ene
CID 217634
3,8-Dioxatricyclo(5.1.0.0(sup 2,4))oct-4-ene, anti-
CID 3039734
Smwaxwqzkzdzgh-kvtdhhqdsa-
CID 11701039
(1S,2S,4S,7S)-5-fluoro-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene
CID 16749489
(1S,2R,4R,7S)-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene
CID 12432737
(1R,2R,4R,7R)-5-bromo-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene
CID 101084594
(1S,2S,4S,7S)-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene
CID 11040649
Pgbjtvvxzdgvly-kvtdhhqdsa-
CID 11413672
Mzyvrdxkgksxpk-kvtdhhqdsa-
CID 50936961
(1R,2R,4R,7R)-5-iodo-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene
CID 11276397
(1S,2S,4S,7S)-5-iodo-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene
CID 11817208

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,7S)-5-bromo-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene?
The IUPAC name of (1S,2S,4S,7S)-5-bromo-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene (CID 101084591) is (1S,2S,4S,7S)-5-bromo-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene.
What is the SMILES notation for (1S,2S,4S,7S)-5-bromo-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene?
The canonical SMILES for (1S,2S,4S,7S)-5-bromo-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene is BrC1=C[C@@H]2O[C@@H]2[C@@H]2O[C@H]12.
What is the InChIKey of (1S,2S,4S,7S)-5-bromo-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene?
The InChIKey is MZYVRDXKGKSXPK-BGPJRJDNSA-N. The full InChI is InChI=1S/C6H5BrO2/c7-2-1-3-5(8-3)6-4(2)9-6/h1,3-6H/t3-,4+,5-,6+/m0/s1.
What are the key properties of (1S,2S,4S,7S)-5-bromo-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene?
(1S,2S,4S,7S)-5-bromo-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene has a molecular weight of 189.01 g/mol, XLogP of 0.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,7S)-5-bromo-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene is sourced from PubChem (CID 101084591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).