tert-butyl (3R,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethyl-6-(phenylmethoxymethoxy)heptanoate

C37H52O5Si — CID 101267151

IUPACtert-butyl (3R,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethyl-6-(phenylmethoxymethoxy)heptanoate
SMILESC[C@@H](CC(=O)OC(C)(C)C)C[C@H](C)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCOCc1ccccc1
InChIInChI=1S/C37H52O5Si/c1-29(25-35(38)42-36(3,4)5)24-30(2)34(40-28-39-26-31-18-12-9-13-19-31)27-41-43(37(6,7)8,32-20-14-10-15-21-32)33-22-16-11-17-23-33/h9-23,29-30,34H,24-28H2,1-8H3/t29-,30+,34-/m1/s1
InChIKeyFOSCKRJDSQMDLR-LMGJUQTBSA-N
MW604.90 g/mol
LogP7.52
Rot. Bonds15

About tert-butyl (3R,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethyl-6-(phenylmethoxymethoxy)heptanoate

tert-butyl (3R,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethyl-6-(phenylmethoxymethoxy)heptanoate (PubChem CID 101267151) has the molecular formula C37H52O5Si and a molecular weight of 604.90 g/mol. Its IUPAC name is tert-butyl (3R,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethyl-6-(phenylmethoxymethoxy)heptanoate.

Molecular Properties

Compound Nametert-butyl (3R,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethyl-6-(phenylmethoxymethoxy)heptanoate
PubChem CID101267151
Molecular FormulaC37H52O5Si
Molecular Weight604.90 g/mol
Exact Mass604.36
IUPAC Nametert-butyl (3R,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethyl-6-(phenylmethoxymethoxy)heptanoate
SMILESC[C@@H](CC(=O)OC(C)(C)C)C[C@H](C)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCOCc1ccccc1
InChIInChI=1S/C37H52O5Si/c1-29(25-35(38)42-36(3,4)5)24-30(2)34(40-28-39-26-31-18-12-9-13-19-31)27-41-43(37(6,7)8,32-20-14-10-15-21-32)33-22-16-11-17-23-33/h9-23,29-30,34H,24-28H2,1-8H3/t29-,30+,34-/m1/s1
InChIKeyFOSCKRJDSQMDLR-LMGJUQTBSA-N
XLogP7.52
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.90
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethyl-6-(phenylmethoxymethoxy)heptanoate?
The IUPAC name of tert-butyl (3R,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethyl-6-(phenylmethoxymethoxy)heptanoate (CID 101267151) is tert-butyl (3R,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethyl-6-(phenylmethoxymethoxy)heptanoate.
What is the SMILES notation for tert-butyl (3R,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethyl-6-(phenylmethoxymethoxy)heptanoate?
The canonical SMILES for tert-butyl (3R,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethyl-6-(phenylmethoxymethoxy)heptanoate is C[C@@H](CC(=O)OC(C)(C)C)C[C@H](C)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCOCc1ccccc1.
What is the InChIKey of tert-butyl (3R,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethyl-6-(phenylmethoxymethoxy)heptanoate?
The InChIKey is FOSCKRJDSQMDLR-LMGJUQTBSA-N. The full InChI is InChI=1S/C37H52O5Si/c1-29(25-35(38)42-36(3,4)5)24-30(2)34(40-28-39-26-31-18-12-9-13-19-31)27-41-43(37(6,7)8,32-20-14-10-15-21-32)33-22-16-11-17-23-33/h9-23,29-30,34H,24-28H2,1-8H3/t29-,30+,34-/m1/s1.
What are the key properties of tert-butyl (3R,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethyl-6-(phenylmethoxymethoxy)heptanoate?
tert-butyl (3R,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethyl-6-(phenylmethoxymethoxy)heptanoate has a molecular weight of 604.90 g/mol, XLogP of 7.52, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethyl-6-(phenylmethoxymethoxy)heptanoate is sourced from PubChem (CID 101267151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).