tert-butyl (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate

C28H49BO6Si — CID 59914208

IUPACtert-butyl (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate
SMILESCOc1ccc([C@H](CCC(=O)OC(C)(C)C)CO[Si](C)(C)C(C)(C)C)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C28H49BO6Si/c1-25(2,3)33-24(30)17-15-21(19-32-36(12,13)26(4,5)6)20-14-16-23(31-11)22(18-20)29-34-27(7,8)28(9,10)35-29/h14,16,18,21H,15,17,19H2,1-13H3/t21-/m1/s1
InChIKeyPIAMUQHFDUIEAS-OAQYLSRUSA-N
MW520.59 g/mol
LogP6.22
Rot. Bonds9

About tert-butyl (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate

tert-butyl (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate (PubChem CID 59914208) has the molecular formula C28H49BO6Si and a molecular weight of 520.59 g/mol. Its IUPAC name is tert-butyl (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate
PubChem CID59914208
Molecular FormulaC28H49BO6Si
Molecular Weight520.59 g/mol
Exact Mass520.34
IUPAC Nametert-butyl (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate
SMILESCOc1ccc([C@H](CCC(=O)OC(C)(C)C)CO[Si](C)(C)C(C)(C)C)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C28H49BO6Si/c1-25(2,3)33-24(30)17-15-21(19-32-36(12,13)26(4,5)6)20-14-16-23(31-11)22(18-20)29-34-27(7,8)28(9,10)35-29/h14,16,18,21H,15,17,19H2,1-13H3/t21-/m1/s1
InChIKeyPIAMUQHFDUIEAS-OAQYLSRUSA-N
XLogP6.22
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.59
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 tert-butyl (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate?
The IUPAC name of tert-butyl (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate (CID 59914208) is tert-butyl (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate.
What is the SMILES notation for tert-butyl (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate?
The canonical SMILES for tert-butyl (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate is COc1ccc([C@H](CCC(=O)OC(C)(C)C)CO[Si](C)(C)C(C)(C)C)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate?
The InChIKey is PIAMUQHFDUIEAS-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H49BO6Si/c1-25(2,3)33-24(30)17-15-21(19-32-36(12,13)26(4,5)6)20-14-16-23(31-11)22(18-20)29-34-27(7,8)28(9,10)35-29/h14,16,18,21H,15,17,19H2,1-13H3/t21-/m1/s1.
What are the key properties of tert-butyl (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate?
tert-butyl (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate has a molecular weight of 520.59 g/mol, XLogP of 6.22, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate is sourced from PubChem (CID 59914208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).