3-phenyl-2,4-dioxa-3-borabicyclo[3.3.1]nonan-7-one

C12H13BO3 — CID 123171099

IUPAC3-phenyl-2,4-dioxa-3-borabicyclo[3.3.1]nonan-7-one
SMILESO=C1CC2CC(C1)OB(c1ccccc1)O2
InChIInChI=1S/C12H13BO3/c14-10-6-11-8-12(7-10)16-13(15-11)9-4-2-1-3-5-9/h1-5,11-12H,6-8H2
InChIKeyFYXVFXWGWUXREB-UHFFFAOYSA-N
MW216.05 g/mol
LogP0.92
Rot. Bonds1

About 3-phenyl-2,4-dioxa-3-borabicyclo[3.3.1]nonan-7-one

3-phenyl-2,4-dioxa-3-borabicyclo[3.3.1]nonan-7-one (PubChem CID 123171099) has the molecular formula C12H13BO3 and a molecular weight of 216.05 g/mol. Its IUPAC name is 3-phenyl-2,4-dioxa-3-borabicyclo[3.3.1]nonan-7-one.

Molecular Properties

Compound Name3-phenyl-2,4-dioxa-3-borabicyclo[3.3.1]nonan-7-one
PubChem CID123171099
Molecular FormulaC12H13BO3
Molecular Weight216.05 g/mol
Exact Mass216.10
IUPAC Name3-phenyl-2,4-dioxa-3-borabicyclo[3.3.1]nonan-7-one
SMILESO=C1CC2CC(C1)OB(c1ccccc1)O2
InChIInChI=1S/C12H13BO3/c14-10-6-11-8-12(7-10)16-13(15-11)9-4-2-1-3-5-9/h1-5,11-12H,6-8H2
InChIKeyFYXVFXWGWUXREB-UHFFFAOYSA-N
XLogP0.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.05
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S)-2-phenyl-1,3,2-dioxaborolane-4,5-dicarbaldehyde
CID 87430373
(1S,2S,6S,8S)-4,10-diphenyl-3,5,9,11-tetraoxa-4,10-diboratricyclo[6.3.0.02,6]undecane
CID 10542649
(3aR,7aR)-2-phenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborole
CID 124629415
(4S,6R)-4,6-dicyclohexyl-2-phenyl-1,3,2-dioxaborinane
CID 71445105
(4R,4aS,8aS)-2,6-diphenyl-4-[(4S)-2-phenyl-1,3,2-dioxaborolan-4-yl]-4,4a,8,8a-tetrahydro-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine
CID 16678015
(4S,5S)-2-phenyl-4,5-bis[(4R)-2-phenyl-1,3,2-dioxaborolan-4-yl]-1,3,2-dioxaborolane
CID 124930928
(4R,6R)-4,6-dimethyl-2,5-diphenyl-1,3,2-dioxaborinane
CID 99864585
2,6-diphenyloxan-4-one
CID 500287
2-phenyl-1,3,2-dioxaborinan-5-ol
CID 25062374
(4S,5S)-4,5-bis(1-methoxycyclopentyl)-2-phenyl-1,3,2-dioxaborolane
CID 15196692
diethyl 2-phenyl-1,3,2-dioxaborolane-4,5-dicarboxylate
CID 134849407
2,7-diphenyl-[1,3,2]dioxaborinino[4,5-g][1,3,2]benzodioxaborinine-4,9-dione
CID 632832

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2,4-dioxa-3-borabicyclo[3.3.1]nonan-7-one?
The IUPAC name of 3-phenyl-2,4-dioxa-3-borabicyclo[3.3.1]nonan-7-one (CID 123171099) is 3-phenyl-2,4-dioxa-3-borabicyclo[3.3.1]nonan-7-one.
What is the SMILES notation for 3-phenyl-2,4-dioxa-3-borabicyclo[3.3.1]nonan-7-one?
The canonical SMILES for 3-phenyl-2,4-dioxa-3-borabicyclo[3.3.1]nonan-7-one is O=C1CC2CC(C1)OB(c1ccccc1)O2.
What is the InChIKey of 3-phenyl-2,4-dioxa-3-borabicyclo[3.3.1]nonan-7-one?
The InChIKey is FYXVFXWGWUXREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BO3/c14-10-6-11-8-12(7-10)16-13(15-11)9-4-2-1-3-5-9/h1-5,11-12H,6-8H2.
What are the key properties of 3-phenyl-2,4-dioxa-3-borabicyclo[3.3.1]nonan-7-one?
3-phenyl-2,4-dioxa-3-borabicyclo[3.3.1]nonan-7-one has a molecular weight of 216.05 g/mol, XLogP of 0.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2,4-dioxa-3-borabicyclo[3.3.1]nonan-7-one is sourced from PubChem (CID 123171099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).