methyl (3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydocosanoate

C29H60O4Si — CID 54058510

IUPACmethyl (3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydocosanoate
SMILESCCCCCCCCCCCCCCCCC[C@H](C[C@@H](O)CC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H60O4Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(24-26(30)25-28(31)32-5)33-34(6,7)29(2,3)4/h26-27,30H,8-25H2,1-7H3/t26-,27-/m1/s1
InChIKeyLXZBUFUAMDSDOC-KAYWLYCHSA-N
MW500.88 g/mol
LogP8.95
Rot. Bonds22

About methyl (3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydocosanoate

methyl (3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydocosanoate (PubChem CID 54058510) has the molecular formula C29H60O4Si and a molecular weight of 500.88 g/mol. Its IUPAC name is methyl (3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydocosanoate.

Molecular Properties

Compound Namemethyl (3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydocosanoate
PubChem CID54058510
Molecular FormulaC29H60O4Si
Molecular Weight500.88 g/mol
Exact Mass500.43
IUPAC Namemethyl (3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydocosanoate
SMILESCCCCCCCCCCCCCCCCC[C@H](C[C@@H](O)CC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H60O4Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(24-26(30)25-28(31)32-5)33-34(6,7)29(2,3)4/h26-27,30H,8-25H2,1-7H3/t26-,27-/m1/s1
InChIKeyLXZBUFUAMDSDOC-KAYWLYCHSA-N
XLogP8.95
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.88
LogP ≤ 58.95
H-Bond Donors ≤ 51
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 methyl (3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydocosanoate?
The IUPAC name of methyl (3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydocosanoate (CID 54058510) is methyl (3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydocosanoate.
What is the SMILES notation for methyl (3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydocosanoate?
The canonical SMILES for methyl (3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydocosanoate is CCCCCCCCCCCCCCCCC[C@H](C[C@@H](O)CC(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydocosanoate?
The InChIKey is LXZBUFUAMDSDOC-KAYWLYCHSA-N. The full InChI is InChI=1S/C29H60O4Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(24-26(30)25-28(31)32-5)33-34(6,7)29(2,3)4/h26-27,30H,8-25H2,1-7H3/t26-,27-/m1/s1.
What are the key properties of methyl (3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydocosanoate?
methyl (3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydocosanoate has a molecular weight of 500.88 g/mol, XLogP of 8.95, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydocosanoate is sourced from PubChem (CID 54058510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).