(1S,2S,5R,6R)-2-bromo-5-methoxy-9-oxabicyclo[4.2.1]nonane

C9H15BrO2 — CID 50941885

IUPAC(1S,2S,5R,6R)-2-bromo-5-methoxy-9-oxabicyclo[4.2.1]nonane
SMILESCO[C@@H]1CC[C@H](Br)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C9H15BrO2/c1-11-8-3-2-6(10)7-4-5-9(8)12-7/h6-9H,2-5H2,1H3/t6-,7-,8+,9+/m0/s1
InChIKeyGXWLBPCODSFLBN-RBXMUDONSA-N
MW235.12 g/mol
LogP2.11
Rot. Bonds1

About (1S,2S,5R,6R)-2-bromo-5-methoxy-9-oxabicyclo[4.2.1]nonane

(1S,2S,5R,6R)-2-bromo-5-methoxy-9-oxabicyclo[4.2.1]nonane (PubChem CID 50941885) has the molecular formula C9H15BrO2 and a molecular weight of 235.12 g/mol. Its IUPAC name is (1S,2S,5R,6R)-2-bromo-5-methoxy-9-oxabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name(1S,2S,5R,6R)-2-bromo-5-methoxy-9-oxabicyclo[4.2.1]nonane
PubChem CID50941885
Molecular FormulaC9H15BrO2
Molecular Weight235.12 g/mol
Exact Mass234.03
IUPAC Name(1S,2S,5R,6R)-2-bromo-5-methoxy-9-oxabicyclo[4.2.1]nonane
SMILESCO[C@@H]1CC[C@H](Br)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C9H15BrO2/c1-11-8-3-2-6(10)7-4-5-9(8)12-7/h6-9H,2-5H2,1H3/t6-,7-,8+,9+/m0/s1
InChIKeyGXWLBPCODSFLBN-RBXMUDONSA-N
XLogP2.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.12
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6R)-2-bromo-5-methoxy-9-oxabicyclo[4.2.1]nonane?
The IUPAC name of (1S,2S,5R,6R)-2-bromo-5-methoxy-9-oxabicyclo[4.2.1]nonane (CID 50941885) is (1S,2S,5R,6R)-2-bromo-5-methoxy-9-oxabicyclo[4.2.1]nonane.
What is the SMILES notation for (1S,2S,5R,6R)-2-bromo-5-methoxy-9-oxabicyclo[4.2.1]nonane?
The canonical SMILES for (1S,2S,5R,6R)-2-bromo-5-methoxy-9-oxabicyclo[4.2.1]nonane is CO[C@@H]1CC[C@H](Br)[C@@H]2CC[C@H]1O2.
What is the InChIKey of (1S,2S,5R,6R)-2-bromo-5-methoxy-9-oxabicyclo[4.2.1]nonane?
The InChIKey is GXWLBPCODSFLBN-RBXMUDONSA-N. The full InChI is InChI=1S/C9H15BrO2/c1-11-8-3-2-6(10)7-4-5-9(8)12-7/h6-9H,2-5H2,1H3/t6-,7-,8+,9+/m0/s1.
What are the key properties of (1S,2S,5R,6R)-2-bromo-5-methoxy-9-oxabicyclo[4.2.1]nonane?
(1S,2S,5R,6R)-2-bromo-5-methoxy-9-oxabicyclo[4.2.1]nonane has a molecular weight of 235.12 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6R)-2-bromo-5-methoxy-9-oxabicyclo[4.2.1]nonane is sourced from PubChem (CID 50941885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).