3-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-phenylmethoxy-4H-oxathiazine 2,2-dioxide

C24H30BNO6S — CID 166061459

IUPAC3-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-phenylmethoxy-4H-oxathiazine 2,2-dioxide
SMILESCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1CN1CC=C(OCc2ccccc2)OS1(=O)=O
InChIInChI=1S/C24H30BNO6S/c1-18-11-12-21(25-31-23(2,3)24(4,5)32-25)15-20(18)16-26-14-13-22(30-33(26,27)28)29-17-19-9-7-6-8-10-19/h6-13,15H,14,16-17H2,1-5H3
InChIKeyWROXKOIYGRMUMK-UHFFFAOYSA-N
MW471.38 g/mol
LogP3.43
Rot. Bonds6

About 3-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-phenylmethoxy-4H-oxathiazine 2,2-dioxide

3-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-phenylmethoxy-4H-oxathiazine 2,2-dioxide (PubChem CID 166061459) has the molecular formula C24H30BNO6S and a molecular weight of 471.38 g/mol. Its IUPAC name is 3-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-phenylmethoxy-4H-oxathiazine 2,2-dioxide.

Molecular Properties

Compound Name3-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-phenylmethoxy-4H-oxathiazine 2,2-dioxide
PubChem CID166061459
Molecular FormulaC24H30BNO6S
Molecular Weight471.38 g/mol
Exact Mass471.19
IUPAC Name3-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-phenylmethoxy-4H-oxathiazine 2,2-dioxide
SMILESCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1CN1CC=C(OCc2ccccc2)OS1(=O)=O
InChIInChI=1S/C24H30BNO6S/c1-18-11-12-21(25-31-23(2,3)24(4,5)32-25)15-20(18)16-26-14-13-22(30-33(26,27)28)29-17-19-9-7-6-8-10-19/h6-13,15H,14,16-17H2,1-5H3
InChIKeyWROXKOIYGRMUMK-UHFFFAOYSA-N
XLogP3.43
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.38
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine
CID 169422713
2-(4-chloro-3-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59846881
2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 166595085
4,4,5,5-tetramethyl-2-(2-methyl-4-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 83137097
1-methyl-4-[2-methyl-6-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
CID 155777364
tert-butyl N-[[2-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 59219302
2-(2-fluoro-3-methyl-6-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164890927
benzyl 2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 23090759
benzyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 162725056
4,4,5,5-tetramethyl-2-(4-methyl-2-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 138987086
3,3-difluoro-1-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
CID 169422678
benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate
CID 67237120

Frequently Asked Questions

What is the IUPAC name of 3-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-phenylmethoxy-4H-oxathiazine 2,2-dioxide?
The IUPAC name of 3-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-phenylmethoxy-4H-oxathiazine 2,2-dioxide (CID 166061459) is 3-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-phenylmethoxy-4H-oxathiazine 2,2-dioxide.
What is the SMILES notation for 3-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-phenylmethoxy-4H-oxathiazine 2,2-dioxide?
The canonical SMILES for 3-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-phenylmethoxy-4H-oxathiazine 2,2-dioxide is Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1CN1CC=C(OCc2ccccc2)OS1(=O)=O.
What is the InChIKey of 3-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-phenylmethoxy-4H-oxathiazine 2,2-dioxide?
The InChIKey is WROXKOIYGRMUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BNO6S/c1-18-11-12-21(25-31-23(2,3)24(4,5)32-25)15-20(18)16-26-14-13-22(30-33(26,27)28)29-17-19-9-7-6-8-10-19/h6-13,15H,14,16-17H2,1-5H3.
What are the key properties of 3-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-phenylmethoxy-4H-oxathiazine 2,2-dioxide?
3-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-phenylmethoxy-4H-oxathiazine 2,2-dioxide has a molecular weight of 471.38 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-phenylmethoxy-4H-oxathiazine 2,2-dioxide is sourced from PubChem (CID 166061459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).