(1R,2R,3S,4S,5S,6S)-3,4-dibromo-7,8-dioxatricyclo[4.2.2.02,5]dec-9-ene

C8H8Br2O2 — CID 102010603

IUPAC(1R,2R,3S,4S,5S,6S)-3,4-dibromo-7,8-dioxatricyclo[4.2.2.02,5]dec-9-ene
SMILESBr[C@@H]1[C@@H](Br)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2OO1
InChIInChI=1S/C8H8Br2O2/c9-7-5-3-1-2-4(12-11-3)6(5)8(7)10/h1-8H/t3-,4+,5+,6-,7-,8-/m0/s1
InChIKeyBMZGQZJEABVSKN-WQJFPXAQSA-N
MW295.96 g/mol
LogP2.03
Rot. Bonds

About (1R,2R,3S,4S,5S,6S)-3,4-dibromo-7,8-dioxatricyclo[4.2.2.02,5]dec-9-ene

(1R,2R,3S,4S,5S,6S)-3,4-dibromo-7,8-dioxatricyclo[4.2.2.02,5]dec-9-ene (PubChem CID 102010603) has the molecular formula C8H8Br2O2 and a molecular weight of 295.96 g/mol. Its IUPAC name is (1R,2R,3S,4S,5S,6S)-3,4-dibromo-7,8-dioxatricyclo[4.2.2.02,5]dec-9-ene.

Molecular Properties

Compound Name(1R,2R,3S,4S,5S,6S)-3,4-dibromo-7,8-dioxatricyclo[4.2.2.02,5]dec-9-ene
PubChem CID102010603
Molecular FormulaC8H8Br2O2
Molecular Weight295.96 g/mol
Exact Mass293.89
IUPAC Name(1R,2R,3S,4S,5S,6S)-3,4-dibromo-7,8-dioxatricyclo[4.2.2.02,5]dec-9-ene
SMILESBr[C@@H]1[C@@H](Br)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2OO1
InChIInChI=1S/C8H8Br2O2/c9-7-5-3-1-2-4(12-11-3)6(5)8(7)10/h1-8H/t3-,4+,5+,6-,7-,8-/m0/s1
InChIKeyBMZGQZJEABVSKN-WQJFPXAQSA-N
XLogP2.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.96
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S,5S,6S)-3,4-dibromo-7,8-dioxatricyclo[4.2.2.02,5]dec-9-ene?
The IUPAC name of (1R,2R,3S,4S,5S,6S)-3,4-dibromo-7,8-dioxatricyclo[4.2.2.02,5]dec-9-ene (CID 102010603) is (1R,2R,3S,4S,5S,6S)-3,4-dibromo-7,8-dioxatricyclo[4.2.2.02,5]dec-9-ene.
What is the SMILES notation for (1R,2R,3S,4S,5S,6S)-3,4-dibromo-7,8-dioxatricyclo[4.2.2.02,5]dec-9-ene?
The canonical SMILES for (1R,2R,3S,4S,5S,6S)-3,4-dibromo-7,8-dioxatricyclo[4.2.2.02,5]dec-9-ene is Br[C@@H]1[C@@H](Br)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2OO1.
What is the InChIKey of (1R,2R,3S,4S,5S,6S)-3,4-dibromo-7,8-dioxatricyclo[4.2.2.02,5]dec-9-ene?
The InChIKey is BMZGQZJEABVSKN-WQJFPXAQSA-N. The full InChI is InChI=1S/C8H8Br2O2/c9-7-5-3-1-2-4(12-11-3)6(5)8(7)10/h1-8H/t3-,4+,5+,6-,7-,8-/m0/s1.
What are the key properties of (1R,2R,3S,4S,5S,6S)-3,4-dibromo-7,8-dioxatricyclo[4.2.2.02,5]dec-9-ene?
(1R,2R,3S,4S,5S,6S)-3,4-dibromo-7,8-dioxatricyclo[4.2.2.02,5]dec-9-ene has a molecular weight of 295.96 g/mol, XLogP of 2.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S,5S,6S)-3,4-dibromo-7,8-dioxatricyclo[4.2.2.02,5]dec-9-ene is sourced from PubChem (CID 102010603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).