benzyl (2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-phenylmethoxyhexadecanoate

C42H70O4Si — CID 58361991

IUPACbenzyl (2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-phenylmethoxyhexadecanoate
SMILESCCCCCCCCCCC[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCCCC)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C42H70O4Si/c1-8-10-12-14-15-16-17-18-25-31-38(44-34-36-27-21-19-22-28-36)33-40(46-47(6,7)42(3,4)5)39(32-26-13-11-9-2)41(43)45-35-37-29-23-20-24-30-37/h19-24,27-30,38-40H,8-18,25-26,31-35H2,1-7H3/t38-,39-,40+/m1/s1
InChIKeyHRYBDZYCXRRQKH-VQUMTSNNSA-N
MW667.10 g/mol
LogP12.60
Rot. Bonds26

About benzyl (2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-phenylmethoxyhexadecanoate

benzyl (2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-phenylmethoxyhexadecanoate (PubChem CID 58361991) has the molecular formula C42H70O4Si and a molecular weight of 667.10 g/mol. Its IUPAC name is benzyl (2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-phenylmethoxyhexadecanoate.

Molecular Properties

Compound Namebenzyl (2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-phenylmethoxyhexadecanoate
PubChem CID58361991
Molecular FormulaC42H70O4Si
Molecular Weight667.10 g/mol
Exact Mass666.50
IUPAC Namebenzyl (2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-phenylmethoxyhexadecanoate
SMILESCCCCCCCCCCC[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCCCC)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C42H70O4Si/c1-8-10-12-14-15-16-17-18-25-31-38(44-34-36-27-21-19-22-28-36)33-40(46-47(6,7)42(3,4)5)39(32-26-13-11-9-2)41(43)45-35-37-29-23-20-24-30-37/h19-24,27-30,38-40H,8-18,25-26,31-35H2,1-7H3/t38-,39-,40+/m1/s1
InChIKeyHRYBDZYCXRRQKH-VQUMTSNNSA-N
XLogP12.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.10
LogP ≤ 512.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-phenylmethoxyhexadecanoate?
The IUPAC name of benzyl (2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-phenylmethoxyhexadecanoate (CID 58361991) is benzyl (2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-phenylmethoxyhexadecanoate.
What is the SMILES notation for benzyl (2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-phenylmethoxyhexadecanoate?
The canonical SMILES for benzyl (2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-phenylmethoxyhexadecanoate is CCCCCCCCCCC[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCCCC)C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl (2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-phenylmethoxyhexadecanoate?
The InChIKey is HRYBDZYCXRRQKH-VQUMTSNNSA-N. The full InChI is InChI=1S/C42H70O4Si/c1-8-10-12-14-15-16-17-18-25-31-38(44-34-36-27-21-19-22-28-36)33-40(46-47(6,7)42(3,4)5)39(32-26-13-11-9-2)41(43)45-35-37-29-23-20-24-30-37/h19-24,27-30,38-40H,8-18,25-26,31-35H2,1-7H3/t38-,39-,40+/m1/s1.
What are the key properties of benzyl (2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-phenylmethoxyhexadecanoate?
benzyl (2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-phenylmethoxyhexadecanoate has a molecular weight of 667.10 g/mol, XLogP of 12.60, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-phenylmethoxyhexadecanoate is sourced from PubChem (CID 58361991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).