tert-butyl (4R,5R,6R,7R,10S)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-5,7-dimethyl-11-phenylmethoxy-4-triethylsilyloxyundecanoate

C37H70O6Si2 — CID 134935000

IUPACtert-butyl (4R,5R,6R,7R,10S)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-5,7-dimethyl-11-phenylmethoxy-4-triethylsilyloxyundecanoate
SMILESCC[Si](CC)(CC)O[C@H](CCC(=O)OC(C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CC[C@@H](COCc1ccccc1)OC
InChIInChI=1S/C37H70O6Si2/c1-15-45(16-2,17-3)42-33(25-26-34(38)41-36(6,7)8)30(5)35(43-44(13,14)37(9,10)11)29(4)23-24-32(39-12)28-40-27-31-21-19-18-20-22-31/h18-22,29-30,32-33,35H,15-17,23-28H2,1-14H3/t29-,30-,32+,33-,35-/m1/s1
InChIKeyDJBXMXCOCCBDTG-SZVWYAFFSA-N
MW667.13 g/mol
LogP10.17
Rot. Bonds21

About tert-butyl (4R,5R,6R,7R,10S)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-5,7-dimethyl-11-phenylmethoxy-4-triethylsilyloxyundecanoate

tert-butyl (4R,5R,6R,7R,10S)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-5,7-dimethyl-11-phenylmethoxy-4-triethylsilyloxyundecanoate (PubChem CID 134935000) has the molecular formula C37H70O6Si2 and a molecular weight of 667.13 g/mol. Its IUPAC name is tert-butyl (4R,5R,6R,7R,10S)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-5,7-dimethyl-11-phenylmethoxy-4-triethylsilyloxyundecanoate.

Molecular Properties

Compound Nametert-butyl (4R,5R,6R,7R,10S)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-5,7-dimethyl-11-phenylmethoxy-4-triethylsilyloxyundecanoate
PubChem CID134935000
Molecular FormulaC37H70O6Si2
Molecular Weight667.13 g/mol
Exact Mass666.47
IUPAC Nametert-butyl (4R,5R,6R,7R,10S)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-5,7-dimethyl-11-phenylmethoxy-4-triethylsilyloxyundecanoate
SMILESCC[Si](CC)(CC)O[C@H](CCC(=O)OC(C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CC[C@@H](COCc1ccccc1)OC
InChIInChI=1S/C37H70O6Si2/c1-15-45(16-2,17-3)42-33(25-26-34(38)41-36(6,7)8)30(5)35(43-44(13,14)37(9,10)11)29(4)23-24-32(39-12)28-40-27-31-21-19-18-20-22-31/h18-22,29-30,32-33,35H,15-17,23-28H2,1-14H3/t29-,30-,32+,33-,35-/m1/s1
InChIKeyDJBXMXCOCCBDTG-SZVWYAFFSA-N
XLogP10.17
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.13
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (4R,5R,6R,7R,10S)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-5,7-dimethyl-11-phenylmethoxy-4-triethylsilyloxyundecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5R,6R,7R,10S)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-5,7-dimethyl-11-phenylmethoxy-4-triethylsilyloxyundecanoate?
The IUPAC name of tert-butyl (4R,5R,6R,7R,10S)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-5,7-dimethyl-11-phenylmethoxy-4-triethylsilyloxyundecanoate (CID 134935000) is tert-butyl (4R,5R,6R,7R,10S)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-5,7-dimethyl-11-phenylmethoxy-4-triethylsilyloxyundecanoate.
What is the SMILES notation for tert-butyl (4R,5R,6R,7R,10S)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-5,7-dimethyl-11-phenylmethoxy-4-triethylsilyloxyundecanoate?
The canonical SMILES for tert-butyl (4R,5R,6R,7R,10S)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-5,7-dimethyl-11-phenylmethoxy-4-triethylsilyloxyundecanoate is CC[Si](CC)(CC)O[C@H](CCC(=O)OC(C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CC[C@@H](COCc1ccccc1)OC.
What is the InChIKey of tert-butyl (4R,5R,6R,7R,10S)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-5,7-dimethyl-11-phenylmethoxy-4-triethylsilyloxyundecanoate?
The InChIKey is DJBXMXCOCCBDTG-SZVWYAFFSA-N. The full InChI is InChI=1S/C37H70O6Si2/c1-15-45(16-2,17-3)42-33(25-26-34(38)41-36(6,7)8)30(5)35(43-44(13,14)37(9,10)11)29(4)23-24-32(39-12)28-40-27-31-21-19-18-20-22-31/h18-22,29-30,32-33,35H,15-17,23-28H2,1-14H3/t29-,30-,32+,33-,35-/m1/s1.
What are the key properties of tert-butyl (4R,5R,6R,7R,10S)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-5,7-dimethyl-11-phenylmethoxy-4-triethylsilyloxyundecanoate?
tert-butyl (4R,5R,6R,7R,10S)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-5,7-dimethyl-11-phenylmethoxy-4-triethylsilyloxyundecanoate has a molecular weight of 667.13 g/mol, XLogP of 10.17, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,5R,6R,7R,10S)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-5,7-dimethyl-11-phenylmethoxy-4-triethylsilyloxyundecanoate is sourced from PubChem (CID 134935000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).