(1S,2R)-2-bromo-9-oxabicyclo[3.3.1]nonane

C8H13BrO — CID 130763635

IUPAC(1S,2R)-2-bromo-9-oxabicyclo[3.3.1]nonane
SMILESBr[C@@H]1CCC2CCC[C@@H]1O2
InChIInChI=1S/C8H13BrO/c9-7-5-4-6-2-1-3-8(7)10-6/h6-8H,1-5H2/t6?,7-,8+/m1/s1
InChIKeyQVHOCHHRRLUWPX-VVXQKDJTSA-N
MW205.09 g/mol
LogP2.48
Rot. Bonds

About (1S,2R)-2-bromo-9-oxabicyclo[3.3.1]nonane

(1S,2R)-2-bromo-9-oxabicyclo[3.3.1]nonane (PubChem CID 130763635) has the molecular formula C8H13BrO and a molecular weight of 205.09 g/mol. Its IUPAC name is (1S,2R)-2-bromo-9-oxabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1S,2R)-2-bromo-9-oxabicyclo[3.3.1]nonane
PubChem CID130763635
Molecular FormulaC8H13BrO
Molecular Weight205.09 g/mol
Exact Mass204.01
IUPAC Name(1S,2R)-2-bromo-9-oxabicyclo[3.3.1]nonane
SMILESBr[C@@H]1CCC2CCC[C@@H]1O2
InChIInChI=1S/C8H13BrO/c9-7-5-4-6-2-1-3-8(7)10-6/h6-8H,1-5H2/t6?,7-,8+/m1/s1
InChIKeyQVHOCHHRRLUWPX-VVXQKDJTSA-N
XLogP2.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.09
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-9-oxabicyclo[4.2.1]nonane
CID 580511
(1R,2R,5R,6R)-6-bromo-9-oxabicyclo[3.3.1]nonan-2-ol
CID 14492178
(1R,2R,6R)-2-iodo-9-oxabicyclo[4.2.1]nonane
CID 94036968
10-oxabicyclo[5.2.1]decane
CID 118210101
(5S,6R)-6-methyl-8-oxabicyclo[3.2.1]octane
CID 145014882
(1R,4R,5R,8R)-4,5-dibromo-9-oxabicyclo[6.1.0]nonane
CID 98553985
9-oxabicyclo[3.3.1]nonan-2-yl acetate
CID 539323
5,11-dioxatricyclo[8.1.0.04,6]undecane
CID 3319750
(1S,4S,6R,10R)-5,11-dioxatricyclo[8.1.0.04,6]undecane
CID 7098824
(1S,2S,4R,5S,7R,9S,11R)-4-bromo-8,14,15-trioxatetracyclo[9.2.1.12,5.07,9]pentadecane
CID 101239536
2,6-dioxatricyclo[3.3.2.03,7]decane
CID 12591241
(1R,2R,5R,6S,10R)-1,2,5,6,9,10-hexabromocyclododecane
CID 177386229

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-bromo-9-oxabicyclo[3.3.1]nonane?
The IUPAC name of (1S,2R)-2-bromo-9-oxabicyclo[3.3.1]nonane (CID 130763635) is (1S,2R)-2-bromo-9-oxabicyclo[3.3.1]nonane.
What is the SMILES notation for (1S,2R)-2-bromo-9-oxabicyclo[3.3.1]nonane?
The canonical SMILES for (1S,2R)-2-bromo-9-oxabicyclo[3.3.1]nonane is Br[C@@H]1CCC2CCC[C@@H]1O2.
What is the InChIKey of (1S,2R)-2-bromo-9-oxabicyclo[3.3.1]nonane?
The InChIKey is QVHOCHHRRLUWPX-VVXQKDJTSA-N. The full InChI is InChI=1S/C8H13BrO/c9-7-5-4-6-2-1-3-8(7)10-6/h6-8H,1-5H2/t6?,7-,8+/m1/s1.
What are the key properties of (1S,2R)-2-bromo-9-oxabicyclo[3.3.1]nonane?
(1S,2R)-2-bromo-9-oxabicyclo[3.3.1]nonane has a molecular weight of 205.09 g/mol, XLogP of 2.48, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-bromo-9-oxabicyclo[3.3.1]nonane is sourced from PubChem (CID 130763635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).