(3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid

C29H33BF3NO5S — CID 135082751

IUPAC(3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid
SMILESCOc1ccccc1B1OC(c2cc(C)cc(C)c2)(c2cc(C)cc(C)c2)[C@@H]2CCCN12.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C28H32BNO2.CHF3O3S/c1-19-13-20(2)16-23(15-19)28(24-17-21(3)14-22(4)18-24)27-11-8-12-30(27)29(32-28)25-9-6-7-10-26(25)31-5;2-1(3,4)8(5,6)7/h6-7,9-10,13-18,27H,8,11-12H2,1-5H3;(H,5,6,7)/t27-;/m0./s1
InChIKeyGWEMQQQKRGHBGX-YCBFMBTMSA-N
MW575.46 g/mol
LogP5.46
Rot. Bonds4

About (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid

(3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid (PubChem CID 135082751) has the molecular formula C29H33BF3NO5S and a molecular weight of 575.46 g/mol. Its IUPAC name is (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name(3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid
PubChem CID135082751
Molecular FormulaC29H33BF3NO5S
Molecular Weight575.46 g/mol
Exact Mass575.21
IUPAC Name(3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid
SMILESCOc1ccccc1B1OC(c2cc(C)cc(C)c2)(c2cc(C)cc(C)c2)[C@@H]2CCCN12.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C28H32BNO2.CHF3O3S/c1-19-13-20(2)16-23(15-19)28(24-17-21(3)14-22(4)18-24)27-11-8-12-30(27)29(32-28)25-9-6-7-10-26(25)31-5;2-1(3,4)8(5,6)7/h6-7,9-10,13-18,27H,8,11-12H2,1-5H3;(H,5,6,7)/t27-;/m0./s1
InChIKeyGWEMQQQKRGHBGX-YCBFMBTMSA-N
XLogP5.46
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.46
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(3aS)-1-(2-methoxyphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 135082743
(3aS)-1-(2-methoxyphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid
CID 135082746
(3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 135082747
(3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid
CID 11954764
(3aS)-1-(2-methylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid
CID 24744074
(3aR)-1,3,3-triphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid
CID 24851417
(3aS)-3,3-bis(3,5-dimethylphenyl)-1-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid
CID 49856298
1-(4-Methoxyphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 14814046
(3aS)-1-(4-methoxyphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 14814047
(3aS)-1-(2-methoxyphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 135082744
(3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 135082748

Frequently Asked Questions

What is the IUPAC name of (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid?
The IUPAC name of (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid (CID 135082751) is (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid.
What is the SMILES notation for (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid?
The canonical SMILES for (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid is COc1ccccc1B1OC(c2cc(C)cc(C)c2)(c2cc(C)cc(C)c2)[C@@H]2CCCN12.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid?
The InChIKey is GWEMQQQKRGHBGX-YCBFMBTMSA-N. The full InChI is InChI=1S/C28H32BNO2.CHF3O3S/c1-19-13-20(2)16-23(15-19)28(24-17-21(3)14-22(4)18-24)27-11-8-12-30(27)29(32-28)25-9-6-7-10-26(25)31-5;2-1(3,4)8(5,6)7/h6-7,9-10,13-18,27H,8,11-12H2,1-5H3;(H,5,6,7)/t27-;/m0./s1.
What are the key properties of (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid?
(3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid has a molecular weight of 575.46 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid is sourced from PubChem (CID 135082751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).