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

C40H49BO5Si — CID 10651828

IUPAC[(1S,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]methoxy-tert-butyl-dimethylsilane
SMILESCOC(c1ccccc1)(c1ccccc1)[C@@H]1OB([C@H]2C[C@@H]2CO[Si](C)(C)C(C)(C)C)O[C@H]1C(OC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H49BO5Si/c1-38(2,3)47(6,7)44-29-30-28-35(30)41-45-36(39(42-4,31-20-12-8-13-21-31)32-22-14-9-15-23-32)37(46-41)40(43-5,33-24-16-10-17-25-33)34-26-18-11-19-27-34/h8-27,30,35-37H,28-29H2,1-7H3/t30-,35+,36-,37-/m1/s1
InChIKeyQYDYJODSPPFSPB-ZLWKXDTISA-N
MW648.73 g/mol
LogP8.85
Rot. Bonds12

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

[(1S,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]methoxy-tert-butyl-dimethylsilane (PubChem CID 10651828) has the molecular formula C40H49BO5Si and a molecular weight of 648.73 g/mol. Its IUPAC name is [(1S,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1S,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]methoxy-tert-butyl-dimethylsilane
PubChem CID10651828
Molecular FormulaC40H49BO5Si
Molecular Weight648.73 g/mol
Exact Mass648.34
IUPAC Name[(1S,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]methoxy-tert-butyl-dimethylsilane
SMILESCOC(c1ccccc1)(c1ccccc1)[C@@H]1OB([C@H]2C[C@@H]2CO[Si](C)(C)C(C)(C)C)O[C@H]1C(OC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H49BO5Si/c1-38(2,3)47(6,7)44-29-30-28-35(30)41-45-36(39(42-4,31-20-12-8-13-21-31)32-22-14-9-15-23-32)37(46-41)40(43-5,33-24-16-10-17-25-33)34-26-18-11-19-27-34/h8-27,30,35-37H,28-29H2,1-7H3/t30-,35+,36-,37-/m1/s1
InChIKeyQYDYJODSPPFSPB-ZLWKXDTISA-N
XLogP8.85
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.73
LogP ≤ 58.85
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 [(1S,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]methoxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1S,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]methoxy-tert-butyl-dimethylsilane (CID 10651828) is [(1S,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]methoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1S,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]methoxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1S,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]methoxy-tert-butyl-dimethylsilane is COC(c1ccccc1)(c1ccccc1)[C@@H]1OB([C@H]2C[C@@H]2CO[Si](C)(C)C(C)(C)C)O[C@H]1C(OC)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(1S,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]methoxy-tert-butyl-dimethylsilane?
The InChIKey is QYDYJODSPPFSPB-ZLWKXDTISA-N. The full InChI is InChI=1S/C40H49BO5Si/c1-38(2,3)47(6,7)44-29-30-28-35(30)41-45-36(39(42-4,31-20-12-8-13-21-31)32-22-14-9-15-23-32)37(46-41)40(43-5,33-24-16-10-17-25-33)34-26-18-11-19-27-34/h8-27,30,35-37H,28-29H2,1-7H3/t30-,35+,36-,37-/m1/s1.
What are the key properties of [(1S,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]methoxy-tert-butyl-dimethylsilane?
[(1S,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 648.73 g/mol, XLogP of 8.85, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10651828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).