3-methoxy-7-(methoxymethyl)-3-borabicyclo[3.3.1]nonane

C11H21BO2 — CID 12589558

IUPAC3-methoxy-7-(methoxymethyl)-3-borabicyclo[3.3.1]nonane
SMILESCOCC1CC2CB(OC)CC(C1)C2
InChIInChI=1S/C11H21BO2/c1-13-8-11-4-9-3-10(5-11)7-12(6-9)14-2/h9-11H,3-8H2,1-2H3
InChIKeyIYPASNCKDMJWHZ-UHFFFAOYSA-N
MW196.10 g/mol
LogP2.32
Rot. Bonds3

About 3-methoxy-7-(methoxymethyl)-3-borabicyclo[3.3.1]nonane

3-methoxy-7-(methoxymethyl)-3-borabicyclo[3.3.1]nonane (PubChem CID 12589558) has the molecular formula C11H21BO2 and a molecular weight of 196.10 g/mol. Its IUPAC name is 3-methoxy-7-(methoxymethyl)-3-borabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-methoxy-7-(methoxymethyl)-3-borabicyclo[3.3.1]nonane
PubChem CID12589558
Molecular FormulaC11H21BO2
Molecular Weight196.10 g/mol
Exact Mass196.16
IUPAC Name3-methoxy-7-(methoxymethyl)-3-borabicyclo[3.3.1]nonane
SMILESCOCC1CC2CB(OC)CC(C1)C2
InChIInChI=1S/C11H21BO2/c1-13-8-11-4-9-3-10(5-11)7-12(6-9)14-2/h9-11H,3-8H2,1-2H3
InChIKeyIYPASNCKDMJWHZ-UHFFFAOYSA-N
XLogP2.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.10
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-7-(methoxymethyl)-3-borabicyclo[3.3.1]nonane?
The IUPAC name of 3-methoxy-7-(methoxymethyl)-3-borabicyclo[3.3.1]nonane (CID 12589558) is 3-methoxy-7-(methoxymethyl)-3-borabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-methoxy-7-(methoxymethyl)-3-borabicyclo[3.3.1]nonane?
The canonical SMILES for 3-methoxy-7-(methoxymethyl)-3-borabicyclo[3.3.1]nonane is COCC1CC2CB(OC)CC(C1)C2.
What is the InChIKey of 3-methoxy-7-(methoxymethyl)-3-borabicyclo[3.3.1]nonane?
The InChIKey is IYPASNCKDMJWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BO2/c1-13-8-11-4-9-3-10(5-11)7-12(6-9)14-2/h9-11H,3-8H2,1-2H3.
What are the key properties of 3-methoxy-7-(methoxymethyl)-3-borabicyclo[3.3.1]nonane?
3-methoxy-7-(methoxymethyl)-3-borabicyclo[3.3.1]nonane has a molecular weight of 196.10 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-7-(methoxymethyl)-3-borabicyclo[3.3.1]nonane is sourced from PubChem (CID 12589558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).