(2R,6R)-1-bromo-7-phenyl-8-oxatricyclo[4.3.0.02,7]nonan-9-one

C14H13BrO2 — CID 124530169

IUPAC(2R,6R)-1-bromo-7-phenyl-8-oxatricyclo[4.3.0.02,7]nonan-9-one
SMILESO=C1OC2(c3ccccc3)[C@H]3CCC[C@H]2C13Br
InChIInChI=1S/C14H13BrO2/c15-13-10-7-4-8-11(13)14(10,17-12(13)16)9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8H2/t10-,11-,13?,14?/m0/s1
InChIKeyAFNSITQIEPPJOL-BCVKRFQSSA-N
MW293.16 g/mol
LogP3.00
Rot. Bonds1

About (2R,6R)-1-bromo-7-phenyl-8-oxatricyclo[4.3.0.02,7]nonan-9-one

(2R,6R)-1-bromo-7-phenyl-8-oxatricyclo[4.3.0.02,7]nonan-9-one (PubChem CID 124530169) has the molecular formula C14H13BrO2 and a molecular weight of 293.16 g/mol. Its IUPAC name is (2R,6R)-1-bromo-7-phenyl-8-oxatricyclo[4.3.0.02,7]nonan-9-one.

Molecular Properties

Compound Name(2R,6R)-1-bromo-7-phenyl-8-oxatricyclo[4.3.0.02,7]nonan-9-one
PubChem CID124530169
Molecular FormulaC14H13BrO2
Molecular Weight293.16 g/mol
Exact Mass292.01
IUPAC Name(2R,6R)-1-bromo-7-phenyl-8-oxatricyclo[4.3.0.02,7]nonan-9-one
SMILESO=C1OC2(c3ccccc3)[C@H]3CCC[C@H]2C13Br
InChIInChI=1S/C14H13BrO2/c15-13-10-7-4-8-11(13)14(10,17-12(13)16)9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8H2/t10-,11-,13?,14?/m0/s1
InChIKeyAFNSITQIEPPJOL-BCVKRFQSSA-N
XLogP3.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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6,6-diphenyloxan-2-one
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(1-phenyl-7-oxabicyclo[4.1.0]heptan-2-yl) acetate
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9-oxo-3-phenyl-9λ4-thiabicyclo[3.3.1]nonan-3-ol
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CID 70111005

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-1-bromo-7-phenyl-8-oxatricyclo[4.3.0.02,7]nonan-9-one?
The IUPAC name of (2R,6R)-1-bromo-7-phenyl-8-oxatricyclo[4.3.0.02,7]nonan-9-one (CID 124530169) is (2R,6R)-1-bromo-7-phenyl-8-oxatricyclo[4.3.0.02,7]nonan-9-one.
What is the SMILES notation for (2R,6R)-1-bromo-7-phenyl-8-oxatricyclo[4.3.0.02,7]nonan-9-one?
The canonical SMILES for (2R,6R)-1-bromo-7-phenyl-8-oxatricyclo[4.3.0.02,7]nonan-9-one is O=C1OC2(c3ccccc3)[C@H]3CCC[C@H]2C13Br.
What is the InChIKey of (2R,6R)-1-bromo-7-phenyl-8-oxatricyclo[4.3.0.02,7]nonan-9-one?
The InChIKey is AFNSITQIEPPJOL-BCVKRFQSSA-N. The full InChI is InChI=1S/C14H13BrO2/c15-13-10-7-4-8-11(13)14(10,17-12(13)16)9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8H2/t10-,11-,13?,14?/m0/s1.
What are the key properties of (2R,6R)-1-bromo-7-phenyl-8-oxatricyclo[4.3.0.02,7]nonan-9-one?
(2R,6R)-1-bromo-7-phenyl-8-oxatricyclo[4.3.0.02,7]nonan-9-one has a molecular weight of 293.16 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-1-bromo-7-phenyl-8-oxatricyclo[4.3.0.02,7]nonan-9-one is sourced from PubChem (CID 124530169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).