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

C46H59BO5Si — CID 46914789

IUPAC[(1S,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-1-cyclohexylbut-3-enoxy]-tert-butyl-dimethylsilane
SMILESC=C[C@H](B1O[C@@H](C(OC)(c2ccccc2)c2ccccc2)[C@H](C(OC)(c2ccccc2)c2ccccc2)O1)[C@H](O[Si](C)(C)C(C)(C)C)C1CCCCC1
InChIInChI=1S/C46H59BO5Si/c1-9-40(41(35-25-15-10-16-26-35)52-53(7,8)44(2,3)4)47-50-42(45(48-5,36-27-17-11-18-28-36)37-29-19-12-20-30-37)43(51-47)46(49-6,38-31-21-13-22-32-38)39-33-23-14-24-34-39/h9,11-14,17-24,27-35,40-43H,1,10,15-16,25-26H2,2-8H3/t40-,41+,42+,43+/m0/s1
InChIKeyMTXIQKZCMQLABN-KJZLRKSBSA-N
MW730.87 g/mol
LogP10.97
Rot. Bonds14

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

[(1S,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-1-cyclohexylbut-3-enoxy]-tert-butyl-dimethylsilane (PubChem CID 46914789) has the molecular formula C46H59BO5Si and a molecular weight of 730.87 g/mol. Its IUPAC name is [(1S,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-1-cyclohexylbut-3-enoxy]-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1S,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-1-cyclohexylbut-3-enoxy]-tert-butyl-dimethylsilane
PubChem CID46914789
Molecular FormulaC46H59BO5Si
Molecular Weight730.87 g/mol
Exact Mass730.42
IUPAC Name[(1S,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-1-cyclohexylbut-3-enoxy]-tert-butyl-dimethylsilane
SMILESC=C[C@H](B1O[C@@H](C(OC)(c2ccccc2)c2ccccc2)[C@H](C(OC)(c2ccccc2)c2ccccc2)O1)[C@H](O[Si](C)(C)C(C)(C)C)C1CCCCC1
InChIInChI=1S/C46H59BO5Si/c1-9-40(41(35-25-15-10-16-26-35)52-53(7,8)44(2,3)4)47-50-42(45(48-5,36-27-17-11-18-28-36)37-29-19-12-20-30-37)43(51-47)46(49-6,38-31-21-13-22-32-38)39-33-23-14-24-34-39/h9,11-14,17-24,27-35,40-43H,1,10,15-16,25-26H2,2-8H3/t40-,41+,42+,43+/m0/s1
InChIKeyMTXIQKZCMQLABN-KJZLRKSBSA-N
XLogP10.97
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.87
LogP ≤ 510.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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]-1-cyclohexylbut-3-enoxy]-tert-butyl-dimethylsilane?
The IUPAC name of [(1S,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-1-cyclohexylbut-3-enoxy]-tert-butyl-dimethylsilane (CID 46914789) is [(1S,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-1-cyclohexylbut-3-enoxy]-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]-1-cyclohexylbut-3-enoxy]-tert-butyl-dimethylsilane?
The canonical SMILES for [(1S,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-1-cyclohexylbut-3-enoxy]-tert-butyl-dimethylsilane is C=C[C@H](B1O[C@@H](C(OC)(c2ccccc2)c2ccccc2)[C@H](C(OC)(c2ccccc2)c2ccccc2)O1)[C@H](O[Si](C)(C)C(C)(C)C)C1CCCCC1.
What is the InChIKey of [(1S,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-1-cyclohexylbut-3-enoxy]-tert-butyl-dimethylsilane?
The InChIKey is MTXIQKZCMQLABN-KJZLRKSBSA-N. The full InChI is InChI=1S/C46H59BO5Si/c1-9-40(41(35-25-15-10-16-26-35)52-53(7,8)44(2,3)4)47-50-42(45(48-5,36-27-17-11-18-28-36)37-29-19-12-20-30-37)43(51-47)46(49-6,38-31-21-13-22-32-38)39-33-23-14-24-34-39/h9,11-14,17-24,27-35,40-43H,1,10,15-16,25-26H2,2-8H3/t40-,41+,42+,43+/m0/s1.
What are the key properties of [(1S,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-1-cyclohexylbut-3-enoxy]-tert-butyl-dimethylsilane?
[(1S,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-1-cyclohexylbut-3-enoxy]-tert-butyl-dimethylsilane has a molecular weight of 730.87 g/mol, XLogP of 10.97, 14 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]-1-cyclohexylbut-3-enoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 46914789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).