2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]prop-2-enoxy-tert-butyl-dimethylsilane

C39H47BO5Si — CID 134903834

IUPAC2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]prop-2-enoxy-tert-butyl-dimethylsilane
SMILESC=C(CO[Si](C)(C)C(C)(C)C)B1O[C@@H](C(OC)(c2ccccc2)c2ccccc2)[C@H](C(OC)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C39H47BO5Si/c1-30(29-43-46(7,8)37(2,3)4)40-44-35(38(41-5,31-21-13-9-14-22-31)32-23-15-10-16-24-32)36(45-40)39(42-6,33-25-17-11-18-26-33)34-27-19-12-20-28-34/h9-28,35-36H,1,29H2,2-8H3/t35-,36-/m1/s1
InChIKeyKDKCJJSCXYLHDO-LQFQNGICSA-N
MW634.70 g/mol
LogP8.56
Rot. Bonds12

About 2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]prop-2-enoxy-tert-butyl-dimethylsilane

2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]prop-2-enoxy-tert-butyl-dimethylsilane (PubChem CID 134903834) has the molecular formula C39H47BO5Si and a molecular weight of 634.70 g/mol. Its IUPAC name is 2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]prop-2-enoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]prop-2-enoxy-tert-butyl-dimethylsilane
PubChem CID134903834
Molecular FormulaC39H47BO5Si
Molecular Weight634.70 g/mol
Exact Mass634.33
IUPAC Name2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]prop-2-enoxy-tert-butyl-dimethylsilane
SMILESC=C(CO[Si](C)(C)C(C)(C)C)B1O[C@@H](C(OC)(c2ccccc2)c2ccccc2)[C@H](C(OC)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C39H47BO5Si/c1-30(29-43-46(7,8)37(2,3)4)40-44-35(38(41-5,31-21-13-9-14-22-31)32-23-15-10-16-24-32)36(45-40)39(42-6,33-25-17-11-18-26-33)34-27-19-12-20-28-34/h9-28,35-36H,1,29H2,2-8H3/t35-,36-/m1/s1
InChIKeyKDKCJJSCXYLHDO-LQFQNGICSA-N
XLogP8.56
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.70
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]prop-2-enoxy-tert-butyl-dimethylsilane?
The IUPAC name of 2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]prop-2-enoxy-tert-butyl-dimethylsilane (CID 134903834) is 2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]prop-2-enoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for 2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]prop-2-enoxy-tert-butyl-dimethylsilane?
The canonical SMILES for 2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]prop-2-enoxy-tert-butyl-dimethylsilane is C=C(CO[Si](C)(C)C(C)(C)C)B1O[C@@H](C(OC)(c2ccccc2)c2ccccc2)[C@H](C(OC)(c2ccccc2)c2ccccc2)O1.
What is the InChIKey of 2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]prop-2-enoxy-tert-butyl-dimethylsilane?
The InChIKey is KDKCJJSCXYLHDO-LQFQNGICSA-N. The full InChI is InChI=1S/C39H47BO5Si/c1-30(29-43-46(7,8)37(2,3)4)40-44-35(38(41-5,31-21-13-9-14-22-31)32-23-15-10-16-24-32)36(45-40)39(42-6,33-25-17-11-18-26-33)34-27-19-12-20-28-34/h9-28,35-36H,1,29H2,2-8H3/t35-,36-/m1/s1.
What are the key properties of 2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]prop-2-enoxy-tert-butyl-dimethylsilane?
2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]prop-2-enoxy-tert-butyl-dimethylsilane has a molecular weight of 634.70 g/mol, XLogP of 8.56, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]prop-2-enoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 134903834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).