4-methyl-1-[(1R)-1-phenylmethoxyethyl]-2,6,7-trioxa-1-boranuidabicyclo[2.2.2]octane

C14H20BO4- — CID 10611547

IUPAC4-methyl-1-[(1R)-1-phenylmethoxyethyl]-2,6,7-trioxa-1-boranuidabicyclo[2.2.2]octane
SMILESC[C@H](OCc1ccccc1)[B-]12OCC(C)(CO1)CO2
InChIInChI=1S/C14H20BO4/c1-12(16-8-13-6-4-3-5-7-13)15-17-9-14(2,10-18-15)11-19-15/h3-7,12H,8-11H2,1-2H3/q-1/t12-,14?,15?/m0/s1
InChIKeyKWHYCYRSMOTMNJ-GRTSSRMGSA-N
MW263.12 g/mol
LogP2.15
Rot. Bonds4

About 4-methyl-1-[(1R)-1-phenylmethoxyethyl]-2,6,7-trioxa-1-boranuidabicyclo[2.2.2]octane

4-methyl-1-[(1R)-1-phenylmethoxyethyl]-2,6,7-trioxa-1-boranuidabicyclo[2.2.2]octane (PubChem CID 10611547) has the molecular formula C14H20BO4- and a molecular weight of 263.12 g/mol. Its IUPAC name is 4-methyl-1-[(1R)-1-phenylmethoxyethyl]-2,6,7-trioxa-1-boranuidabicyclo[2.2.2]octane.

Molecular Properties

Compound Name4-methyl-1-[(1R)-1-phenylmethoxyethyl]-2,6,7-trioxa-1-boranuidabicyclo[2.2.2]octane
PubChem CID10611547
Molecular FormulaC14H20BO4-
Molecular Weight263.12 g/mol
Exact Mass263.15
IUPAC Name4-methyl-1-[(1R)-1-phenylmethoxyethyl]-2,6,7-trioxa-1-boranuidabicyclo[2.2.2]octane
SMILESC[C@H](OCc1ccccc1)[B-]12OCC(C)(CO1)CO2
InChIInChI=1S/C14H20BO4/c1-12(16-8-13-6-4-3-5-7-13)15-17-9-14(2,10-18-15)11-19-15/h3-7,12H,8-11H2,1-2H3/q-1/t12-,14?,15?/m0/s1
InChIKeyKWHYCYRSMOTMNJ-GRTSSRMGSA-N
XLogP2.15
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.12
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methyl-1-[(1R)-1-phenylmethoxyethyl]-2,6,7-trioxa-1-boranuidabicyclo[2.2.2]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,5-dimethyl-2-(1-phenylmethoxyethyl)-1,3-dioxane
CID 67722972
[(2R)-3-methylbutan-2-yl]oxymethylbenzene
CID 59976472
1-chloroethoxymethylbenzene
CID 12510706
(4R)-2,2-dimethyl-4-[(1S,2R)-2-[(2R)-oxiran-2-yl]-1,2-bis(phenylmethoxy)ethyl]-1,3-dioxolane
CID 102375766
[(1S)-1-cyclopropylethoxy]methylbenzene
CID 144674545
2-[(1R)-1-phenylmethoxyethyl]oxirane
CID 88860566
5-methyl-2-(2-methylpropyl)-5-phenylmethoxy-1,3-dioxane
CID 21397275
(4R)-3,3-dimethyl-4-[(1S)-2-methyl-1-phenylmethoxypropyl]oxetan-2-one
CID 122395053
methyl (Z,4R)-4-phenylmethoxypent-2-enoate
CID 10082195
(2S)-2-[(1S,2S)-2-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)ethyl]oxirane
CID 11313389
1-(1-propan-2-ylcyclopropyl)butan-2-yloxymethylbenzene
CID 91011115
butan-2-yloxymethylbenzene;ethane
CID 161043537

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(1R)-1-phenylmethoxyethyl]-2,6,7-trioxa-1-boranuidabicyclo[2.2.2]octane?
The IUPAC name of 4-methyl-1-[(1R)-1-phenylmethoxyethyl]-2,6,7-trioxa-1-boranuidabicyclo[2.2.2]octane (CID 10611547) is 4-methyl-1-[(1R)-1-phenylmethoxyethyl]-2,6,7-trioxa-1-boranuidabicyclo[2.2.2]octane.
What is the SMILES notation for 4-methyl-1-[(1R)-1-phenylmethoxyethyl]-2,6,7-trioxa-1-boranuidabicyclo[2.2.2]octane?
The canonical SMILES for 4-methyl-1-[(1R)-1-phenylmethoxyethyl]-2,6,7-trioxa-1-boranuidabicyclo[2.2.2]octane is C[C@H](OCc1ccccc1)[B-]12OCC(C)(CO1)CO2.
What is the InChIKey of 4-methyl-1-[(1R)-1-phenylmethoxyethyl]-2,6,7-trioxa-1-boranuidabicyclo[2.2.2]octane?
The InChIKey is KWHYCYRSMOTMNJ-GRTSSRMGSA-N. The full InChI is InChI=1S/C14H20BO4/c1-12(16-8-13-6-4-3-5-7-13)15-17-9-14(2,10-18-15)11-19-15/h3-7,12H,8-11H2,1-2H3/q-1/t12-,14?,15?/m0/s1.
What are the key properties of 4-methyl-1-[(1R)-1-phenylmethoxyethyl]-2,6,7-trioxa-1-boranuidabicyclo[2.2.2]octane?
4-methyl-1-[(1R)-1-phenylmethoxyethyl]-2,6,7-trioxa-1-boranuidabicyclo[2.2.2]octane has a molecular weight of 263.12 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(1R)-1-phenylmethoxyethyl]-2,6,7-trioxa-1-boranuidabicyclo[2.2.2]octane is sourced from PubChem (CID 10611547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).