(1S,5R)-3-methoxy-1,5-dimethyl-7-phenyl-3-borabicyclo[3.3.1]nonane

C17H25BO — CID 100940021

IUPAC(1S,5R)-3-methoxy-1,5-dimethyl-7-phenyl-3-borabicyclo[3.3.1]nonane
SMILESCOB1C[C@@]2(C)CC(c3ccccc3)C[C@@](C)(C1)C2
InChIInChI=1S/C17H25BO/c1-16-9-15(14-7-5-4-6-8-14)10-17(2,11-16)13-18(12-16)19-3/h4-8,15H,9-13H2,1-3H3/t15?,16-,17+
InChIKeyAPUXARVPRNIZEW-ALOPSCKCSA-N
MW256.20 g/mol
LogP4.62
Rot. Bonds2

About (1S,5R)-3-methoxy-1,5-dimethyl-7-phenyl-3-borabicyclo[3.3.1]nonane

(1S,5R)-3-methoxy-1,5-dimethyl-7-phenyl-3-borabicyclo[3.3.1]nonane (PubChem CID 100940021) has the molecular formula C17H25BO and a molecular weight of 256.20 g/mol. Its IUPAC name is (1S,5R)-3-methoxy-1,5-dimethyl-7-phenyl-3-borabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1S,5R)-3-methoxy-1,5-dimethyl-7-phenyl-3-borabicyclo[3.3.1]nonane
PubChem CID100940021
Molecular FormulaC17H25BO
Molecular Weight256.20 g/mol
Exact Mass256.20
IUPAC Name(1S,5R)-3-methoxy-1,5-dimethyl-7-phenyl-3-borabicyclo[3.3.1]nonane
SMILESCOB1C[C@@]2(C)CC(c3ccccc3)C[C@@](C)(C1)C2
InChIInChI=1S/C17H25BO/c1-16-9-15(14-7-5-4-6-8-14)10-17(2,11-16)13-18(12-16)19-3/h4-8,15H,9-13H2,1-3H3/t15?,16-,17+
InChIKeyAPUXARVPRNIZEW-ALOPSCKCSA-N
XLogP4.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.20
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (1S,5R)-3-methoxy-1,5-dimethyl-7-phenyl-3-borabicyclo[3.3.1]nonane?
The IUPAC name of (1S,5R)-3-methoxy-1,5-dimethyl-7-phenyl-3-borabicyclo[3.3.1]nonane (CID 100940021) is (1S,5R)-3-methoxy-1,5-dimethyl-7-phenyl-3-borabicyclo[3.3.1]nonane.
What is the SMILES notation for (1S,5R)-3-methoxy-1,5-dimethyl-7-phenyl-3-borabicyclo[3.3.1]nonane?
The canonical SMILES for (1S,5R)-3-methoxy-1,5-dimethyl-7-phenyl-3-borabicyclo[3.3.1]nonane is COB1C[C@@]2(C)CC(c3ccccc3)C[C@@](C)(C1)C2.
What is the InChIKey of (1S,5R)-3-methoxy-1,5-dimethyl-7-phenyl-3-borabicyclo[3.3.1]nonane?
The InChIKey is APUXARVPRNIZEW-ALOPSCKCSA-N. The full InChI is InChI=1S/C17H25BO/c1-16-9-15(14-7-5-4-6-8-14)10-17(2,11-16)13-18(12-16)19-3/h4-8,15H,9-13H2,1-3H3/t15?,16-,17+.
What are the key properties of (1S,5R)-3-methoxy-1,5-dimethyl-7-phenyl-3-borabicyclo[3.3.1]nonane?
(1S,5R)-3-methoxy-1,5-dimethyl-7-phenyl-3-borabicyclo[3.3.1]nonane has a molecular weight of 256.20 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-methoxy-1,5-dimethyl-7-phenyl-3-borabicyclo[3.3.1]nonane is sourced from PubChem (CID 100940021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).