(1S,4R,5S,8R)-4,8-dibromo-9-oxabicyclo[3.3.1]nona-2,6-diene

C8H8Br2O — CID 101389894

IUPAC(1S,4R,5S,8R)-4,8-dibromo-9-oxabicyclo[3.3.1]nona-2,6-diene
SMILESBr[C@@H]1C=C[C@@H]2O[C@H]1C=C[C@H]2Br
InChIInChI=1S/C8H8Br2O/c9-5-1-3-7-6(10)2-4-8(5)11-7/h1-8H/t5-,6-,7+,8+/m1/s1
InChIKeyJPVRZTDVOMKITN-NGJRWZKOSA-N
MW279.96 g/mol
LogP2.41
Rot. Bonds

About (1S,4R,5S,8R)-4,8-dibromo-9-oxabicyclo[3.3.1]nona-2,6-diene

(1S,4R,5S,8R)-4,8-dibromo-9-oxabicyclo[3.3.1]nona-2,6-diene (PubChem CID 101389894) has the molecular formula C8H8Br2O and a molecular weight of 279.96 g/mol. Its IUPAC name is (1S,4R,5S,8R)-4,8-dibromo-9-oxabicyclo[3.3.1]nona-2,6-diene.

Molecular Properties

Compound Name(1S,4R,5S,8R)-4,8-dibromo-9-oxabicyclo[3.3.1]nona-2,6-diene
PubChem CID101389894
Molecular FormulaC8H8Br2O
Molecular Weight279.96 g/mol
Exact Mass277.89
IUPAC Name(1S,4R,5S,8R)-4,8-dibromo-9-oxabicyclo[3.3.1]nona-2,6-diene
SMILESBr[C@@H]1C=C[C@@H]2O[C@H]1C=C[C@H]2Br
InChIInChI=1S/C8H8Br2O/c9-5-1-3-7-6(10)2-4-8(5)11-7/h1-8H/t5-,6-,7+,8+/m1/s1
InChIKeyJPVRZTDVOMKITN-NGJRWZKOSA-N
XLogP2.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.96
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,4R,5S,8R)-4,8-dibromo-9-oxabicyclo[3.3.1]nona-2,6-diene with MolForge

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Related Compounds

(1R,2R,4R,5R)-2,4-dibromo-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 129384175
(1R,2R,3S,4S,5S,6S)-3,4-dibromo-7,8-dioxatricyclo[4.2.2.02,5]dec-9-ene
CID 102010603
(1R,2R,4R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene
CID 46217809
(1R,7S)-4,8-dioxabicyclo[5.1.0]octa-2,5-diene
CID 119057412
(4R)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-ol
CID 130349286
(1R,2S,6R,7S)-10-oxa-4-thiatricyclo[5.2.1.02,6]dec-8-ene
CID 10329483
5-iodo-6-methyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 130388080
Disodium (endo,endo)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 156594023
(1R,2S,6S,7R)-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-en-4-one
CID 124542857
(1R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 118888772
(7S)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 89275286
(1R,2R,5R,6S)-9-oxatricyclo[4.2.1.02,5]non-7-en-3-ol
CID 146049529

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S,8R)-4,8-dibromo-9-oxabicyclo[3.3.1]nona-2,6-diene?
The IUPAC name of (1S,4R,5S,8R)-4,8-dibromo-9-oxabicyclo[3.3.1]nona-2,6-diene (CID 101389894) is (1S,4R,5S,8R)-4,8-dibromo-9-oxabicyclo[3.3.1]nona-2,6-diene.
What is the SMILES notation for (1S,4R,5S,8R)-4,8-dibromo-9-oxabicyclo[3.3.1]nona-2,6-diene?
The canonical SMILES for (1S,4R,5S,8R)-4,8-dibromo-9-oxabicyclo[3.3.1]nona-2,6-diene is Br[C@@H]1C=C[C@@H]2O[C@H]1C=C[C@H]2Br.
What is the InChIKey of (1S,4R,5S,8R)-4,8-dibromo-9-oxabicyclo[3.3.1]nona-2,6-diene?
The InChIKey is JPVRZTDVOMKITN-NGJRWZKOSA-N. The full InChI is InChI=1S/C8H8Br2O/c9-5-1-3-7-6(10)2-4-8(5)11-7/h1-8H/t5-,6-,7+,8+/m1/s1.
What are the key properties of (1S,4R,5S,8R)-4,8-dibromo-9-oxabicyclo[3.3.1]nona-2,6-diene?
(1S,4R,5S,8R)-4,8-dibromo-9-oxabicyclo[3.3.1]nona-2,6-diene has a molecular weight of 279.96 g/mol, XLogP of 2.41, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S,8R)-4,8-dibromo-9-oxabicyclo[3.3.1]nona-2,6-diene is sourced from PubChem (CID 101389894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).