(1S,4R,5R,8S)-4,5-dibromo-9-oxabicyclo[6.1.0]nonane

C8H12Br2O — CID 125028564

IUPAC(1S,4R,5R,8S)-4,5-dibromo-9-oxabicyclo[6.1.0]nonane
SMILESBr[C@@H]1CC[C@@H]2O[C@H]2CC[C@H]1Br
InChIInChI=1S/C8H12Br2O/c9-5-1-3-7-8(11-7)4-2-6(5)10/h5-8H,1-4H2/t5-,6-,7+,8+/m1/s1
InChIKeyFDVJISGFGLBDFP-NGJRWZKOSA-N
MW283.99 g/mol
LogP2.85
Rot. Bonds

About (1S,4R,5R,8S)-4,5-dibromo-9-oxabicyclo[6.1.0]nonane

(1S,4R,5R,8S)-4,5-dibromo-9-oxabicyclo[6.1.0]nonane (PubChem CID 125028564) has the molecular formula C8H12Br2O and a molecular weight of 283.99 g/mol. Its IUPAC name is (1S,4R,5R,8S)-4,5-dibromo-9-oxabicyclo[6.1.0]nonane.

Molecular Properties

Compound Name(1S,4R,5R,8S)-4,5-dibromo-9-oxabicyclo[6.1.0]nonane
PubChem CID125028564
Molecular FormulaC8H12Br2O
Molecular Weight283.99 g/mol
Exact Mass281.93
IUPAC Name(1S,4R,5R,8S)-4,5-dibromo-9-oxabicyclo[6.1.0]nonane
SMILESBr[C@@H]1CC[C@@H]2O[C@H]2CC[C@H]1Br
InChIInChI=1S/C8H12Br2O/c9-5-1-3-7-8(11-7)4-2-6(5)10/h5-8H,1-4H2/t5-,6-,7+,8+/m1/s1
InChIKeyFDVJISGFGLBDFP-NGJRWZKOSA-N
XLogP2.85
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.99
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S,4S,5S,8R)-4,5-dibromo-9-oxabicyclo[6.1.0]nonane
CID 98163098
2-Bromo-9-oxabicyclo[6.1.0]nonane
CID 12450356
4,5-Dibromo-9-oxabicyclo[6.1.0]nonane
CID 13438314
(1R,4R,5R,8S)-4,5-dibromo-9-oxabicyclo[6.1.0]nonane
CID 13438316
1-Bromo-2-(2-bromoethoxy)cyclooctane
CID 15584247
trans-(1R,2R)-1-bromo-2-(2-bromoethoxy)cyclooctane
CID 15584248
(1S,4R,5S,8R)-4,5-dibromo-9-oxabicyclo[6.1.0]nonane
CID 98163097
(1R,4S,5R,8R)-4,5-dibromo-9-oxabicyclo[6.1.0]nonane
CID 98163099
(1R,4S,5S,8R)-4,5-dibromo-9-oxabicyclo[6.1.0]nonane
CID 98163100
(1R,4R,5R,8R)-4,5-dibromo-9-oxabicyclo[6.1.0]nonane
CID 98553985
(1S,4R,5S,8S)-4,5-dibromo-9-oxabicyclo[6.1.0]nonane
CID 125028565
trans-(1R,4R)-1-bromo-4-(2-bromoethoxy)cyclooctane
CID 131848586

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R,8S)-4,5-dibromo-9-oxabicyclo[6.1.0]nonane?
The IUPAC name of (1S,4R,5R,8S)-4,5-dibromo-9-oxabicyclo[6.1.0]nonane (CID 125028564) is (1S,4R,5R,8S)-4,5-dibromo-9-oxabicyclo[6.1.0]nonane.
What is the SMILES notation for (1S,4R,5R,8S)-4,5-dibromo-9-oxabicyclo[6.1.0]nonane?
The canonical SMILES for (1S,4R,5R,8S)-4,5-dibromo-9-oxabicyclo[6.1.0]nonane is Br[C@@H]1CC[C@@H]2O[C@H]2CC[C@H]1Br.
What is the InChIKey of (1S,4R,5R,8S)-4,5-dibromo-9-oxabicyclo[6.1.0]nonane?
The InChIKey is FDVJISGFGLBDFP-NGJRWZKOSA-N. The full InChI is InChI=1S/C8H12Br2O/c9-5-1-3-7-8(11-7)4-2-6(5)10/h5-8H,1-4H2/t5-,6-,7+,8+/m1/s1.
What are the key properties of (1S,4R,5R,8S)-4,5-dibromo-9-oxabicyclo[6.1.0]nonane?
(1S,4R,5R,8S)-4,5-dibromo-9-oxabicyclo[6.1.0]nonane has a molecular weight of 283.99 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R,8S)-4,5-dibromo-9-oxabicyclo[6.1.0]nonane is sourced from PubChem (CID 125028564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).