4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)-4-[1-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethenyl]phenyl]-1,3,2-dioxaborolane

C49H52BF3O7 — CID 162515537

IUPAC4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)-4-[1-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethenyl]phenyl]-1,3,2-dioxaborolane
SMILESC=C(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(F)(F)F)[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C49H52BF3O7/c1-34(40-27-26-39(28-41(40)49(51,52)53)50-59-47(2,3)48(4,5)60-50)43-45(56-31-37-22-14-8-15-23-37)46(57-32-38-24-16-9-17-25-38)44(55-30-36-20-12-7-13-21-36)42(58-43)33-54-29-35-18-10-6-11-19-35/h6-28,42-46H,1,29-33H2,2-5H3/t42-,43-,44-,45?,46+/m1/s1
InChIKeyMYXYUZRFVMXMJS-YDCOXISOSA-N
MW820.75 g/mol
LogP9.76
Rot. Bonds16

About 4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)-4-[1-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethenyl]phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)-4-[1-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethenyl]phenyl]-1,3,2-dioxaborolane (PubChem CID 162515537) has the molecular formula C49H52BF3O7 and a molecular weight of 820.75 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)-4-[1-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethenyl]phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)-4-[1-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethenyl]phenyl]-1,3,2-dioxaborolane
PubChem CID162515537
Molecular FormulaC49H52BF3O7
Molecular Weight820.75 g/mol
Exact Mass820.38
IUPAC Name4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)-4-[1-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethenyl]phenyl]-1,3,2-dioxaborolane
SMILESC=C(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(F)(F)F)[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C49H52BF3O7/c1-34(40-27-26-39(28-41(40)49(51,52)53)50-59-47(2,3)48(4,5)60-50)43-45(56-31-37-22-14-8-15-23-37)46(57-32-38-24-16-9-17-25-38)44(55-30-36-20-12-7-13-21-36)42(58-43)33-54-29-35-18-10-6-11-19-35/h6-28,42-46H,1,29-33H2,2-5H3/t42-,43-,44-,45?,46+/m1/s1
InChIKeyMYXYUZRFVMXMJS-YDCOXISOSA-N
XLogP9.76
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.75
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)-4-[1-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethenyl]phenyl]-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)-4-[1-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethenyl]phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)-4-[1-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethenyl]phenyl]-1,3,2-dioxaborolane (CID 162515537) is 4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)-4-[1-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethenyl]phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)-4-[1-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethenyl]phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)-4-[1-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethenyl]phenyl]-1,3,2-dioxaborolane is C=C(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(F)(F)F)[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)-4-[1-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethenyl]phenyl]-1,3,2-dioxaborolane?
The InChIKey is MYXYUZRFVMXMJS-YDCOXISOSA-N. The full InChI is InChI=1S/C49H52BF3O7/c1-34(40-27-26-39(28-41(40)49(51,52)53)50-59-47(2,3)48(4,5)60-50)43-45(56-31-37-22-14-8-15-23-37)46(57-32-38-24-16-9-17-25-38)44(55-30-36-20-12-7-13-21-36)42(58-43)33-54-29-35-18-10-6-11-19-35/h6-28,42-46H,1,29-33H2,2-5H3/t42-,43-,44-,45?,46+/m1/s1.
What are the key properties of 4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)-4-[1-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethenyl]phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)-4-[1-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethenyl]phenyl]-1,3,2-dioxaborolane has a molecular weight of 820.75 g/mol, XLogP of 9.76, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)-4-[1-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethenyl]phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 162515537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).