(1S,6R)-9-bromo-7,8-dioxabicyclo[4.2.1]nonane

C7H11BrO2 — CID 131859468

IUPAC(1S,6R)-9-bromo-7,8-dioxabicyclo[4.2.1]nonane
SMILESBrC1[C@@H]2CCCC[C@H]1OO2
InChIInChI=1S/C7H11BrO2/c8-7-5-3-1-2-4-6(7)10-9-5/h5-7H,1-4H2/t5-,6+,7?
InChIKeyDDPSOVHSCYVNDI-MEKDEQNOSA-N
MW207.07 g/mol
LogP2.02
Rot. Bonds

About (1S,6R)-9-bromo-7,8-dioxabicyclo[4.2.1]nonane

(1S,6R)-9-bromo-7,8-dioxabicyclo[4.2.1]nonane (PubChem CID 131859468) has the molecular formula C7H11BrO2 and a molecular weight of 207.07 g/mol. Its IUPAC name is (1S,6R)-9-bromo-7,8-dioxabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name(1S,6R)-9-bromo-7,8-dioxabicyclo[4.2.1]nonane
PubChem CID131859468
Molecular FormulaC7H11BrO2
Molecular Weight207.07 g/mol
Exact Mass205.99
IUPAC Name(1S,6R)-9-bromo-7,8-dioxabicyclo[4.2.1]nonane
SMILESBrC1[C@@H]2CCCC[C@H]1OO2
InChIInChI=1S/C7H11BrO2/c8-7-5-3-1-2-4-6(7)10-9-5/h5-7H,1-4H2/t5-,6+,7?
InChIKeyDDPSOVHSCYVNDI-MEKDEQNOSA-N
XLogP2.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.07
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,6R)-7-oxabicyclo[4.1.0]heptane
CID 637978
25-oxabicyclo[22.1.0]pentacosane
CID 156633217
(6R)-7,15-dioxatricyclo[12.1.0.06,8]pentadecane
CID 122419523
7,15-dioxatricyclo[12.1.0.06,8]pentadecane
CID 88907444
sodium;hydride;7-oxabicyclo[4.1.0]heptane
CID 173104764
ethane;7-oxabicyclo[4.1.0]heptane
CID 91307792
cyclopentaneselenol
CID 175174980
(1S,2S,3S,4S,5S,6S)-1,2,3,4,5,6-hexabromocyclododecane
CID 76964962
2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosane
CID 23848053
7-oxabicyclo[4.1.0]heptane;oxirane
CID 131984165
2-(bromomethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
CID 10998585
1,2-dibromocyclododecane
CID 13111000

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-9-bromo-7,8-dioxabicyclo[4.2.1]nonane?
The IUPAC name of (1S,6R)-9-bromo-7,8-dioxabicyclo[4.2.1]nonane (CID 131859468) is (1S,6R)-9-bromo-7,8-dioxabicyclo[4.2.1]nonane.
What is the SMILES notation for (1S,6R)-9-bromo-7,8-dioxabicyclo[4.2.1]nonane?
The canonical SMILES for (1S,6R)-9-bromo-7,8-dioxabicyclo[4.2.1]nonane is BrC1[C@@H]2CCCC[C@H]1OO2.
What is the InChIKey of (1S,6R)-9-bromo-7,8-dioxabicyclo[4.2.1]nonane?
The InChIKey is DDPSOVHSCYVNDI-MEKDEQNOSA-N. The full InChI is InChI=1S/C7H11BrO2/c8-7-5-3-1-2-4-6(7)10-9-5/h5-7H,1-4H2/t5-,6+,7?.
What are the key properties of (1S,6R)-9-bromo-7,8-dioxabicyclo[4.2.1]nonane?
(1S,6R)-9-bromo-7,8-dioxabicyclo[4.2.1]nonane has a molecular weight of 207.07 g/mol, XLogP of 2.02, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-9-bromo-7,8-dioxabicyclo[4.2.1]nonane is sourced from PubChem (CID 131859468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).