[(4S,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-ynyl] 2,2-dimethylpropanoate

C20H38O4Si — CID 10523210

IUPAC[(4S,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-ynyl] 2,2-dimethylpropanoate
SMILESC[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](C)C#CCOC(=O)C(C)(C)C
InChIInChI=1S/C20H38O4Si/c1-15(12-11-13-23-18(22)19(3,4)5)17(21)16(2)14-24-25(9,10)20(6,7)8/h15-17,21H,13-14H2,1-10H3/t15-,16+,17+/m0/s1
InChIKeyXQQIRTSIWOUFQT-GVDBMIGSSA-N
MW370.61 g/mol
LogP4.23
Rot. Bonds6

About [(4S,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-ynyl] 2,2-dimethylpropanoate

[(4S,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-ynyl] 2,2-dimethylpropanoate (PubChem CID 10523210) has the molecular formula C20H38O4Si and a molecular weight of 370.61 g/mol. Its IUPAC name is [(4S,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-ynyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4S,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-ynyl] 2,2-dimethylpropanoate
PubChem CID10523210
Molecular FormulaC20H38O4Si
Molecular Weight370.61 g/mol
Exact Mass370.25
IUPAC Name[(4S,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-ynyl] 2,2-dimethylpropanoate
SMILESC[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](C)C#CCOC(=O)C(C)(C)C
InChIInChI=1S/C20H38O4Si/c1-15(12-11-13-23-18(22)19(3,4)5)17(21)16(2)14-24-25(9,10)20(6,7)8/h15-17,21H,13-14H2,1-10H3/t15-,16+,17+/m0/s1
InChIKeyXQQIRTSIWOUFQT-GVDBMIGSSA-N
XLogP4.23
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.61
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-ynyl] 2,2-dimethylpropanoate?
The IUPAC name of [(4S,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-ynyl] 2,2-dimethylpropanoate (CID 10523210) is [(4S,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-ynyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(4S,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-ynyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(4S,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-ynyl] 2,2-dimethylpropanoate is C[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](C)C#CCOC(=O)C(C)(C)C.
What is the InChIKey of [(4S,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-ynyl] 2,2-dimethylpropanoate?
The InChIKey is XQQIRTSIWOUFQT-GVDBMIGSSA-N. The full InChI is InChI=1S/C20H38O4Si/c1-15(12-11-13-23-18(22)19(3,4)5)17(21)16(2)14-24-25(9,10)20(6,7)8/h15-17,21H,13-14H2,1-10H3/t15-,16+,17+/m0/s1.
What are the key properties of [(4S,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-ynyl] 2,2-dimethylpropanoate?
[(4S,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-ynyl] 2,2-dimethylpropanoate has a molecular weight of 370.61 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-ynyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10523210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).