methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-8-(2,2-dimethylpropanoyloxy)-2-prop-2-enyloctanoate

C23H44O5Si — CID 102295061

IUPACmethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-8-(2,2-dimethylpropanoyloxy)-2-prop-2-enyloctanoate
SMILESC=CC[C@H](C(=O)OC)[C@@H](CCCCCOC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H44O5Si/c1-11-15-18(20(24)26-8)19(28-29(9,10)23(5,6)7)16-13-12-14-17-27-21(25)22(2,3)4/h11,18-19H,1,12-17H2,2-10H3/t18-,19+/m0/s1
InChIKeyKOZBFOYPAYUGGB-RBUKOAKNSA-N
MW428.69 g/mol
LogP5.89
Rot. Bonds12

About methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-8-(2,2-dimethylpropanoyloxy)-2-prop-2-enyloctanoate

methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-8-(2,2-dimethylpropanoyloxy)-2-prop-2-enyloctanoate (PubChem CID 102295061) has the molecular formula C23H44O5Si and a molecular weight of 428.69 g/mol. Its IUPAC name is methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-8-(2,2-dimethylpropanoyloxy)-2-prop-2-enyloctanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-8-(2,2-dimethylpropanoyloxy)-2-prop-2-enyloctanoate
PubChem CID102295061
Molecular FormulaC23H44O5Si
Molecular Weight428.69 g/mol
Exact Mass428.30
IUPAC Namemethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-8-(2,2-dimethylpropanoyloxy)-2-prop-2-enyloctanoate
SMILESC=CC[C@H](C(=O)OC)[C@@H](CCCCCOC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H44O5Si/c1-11-15-18(20(24)26-8)19(28-29(9,10)23(5,6)7)16-13-12-14-17-27-21(25)22(2,3)4/h11,18-19H,1,12-17H2,2-10H3/t18-,19+/m0/s1
InChIKeyKOZBFOYPAYUGGB-RBUKOAKNSA-N
XLogP5.89
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.69
LogP ≤ 55.89
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-8-(2,2-dimethylpropanoyloxy)-2-prop-2-enyloctanoate?
The IUPAC name of methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-8-(2,2-dimethylpropanoyloxy)-2-prop-2-enyloctanoate (CID 102295061) is methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-8-(2,2-dimethylpropanoyloxy)-2-prop-2-enyloctanoate.
What is the SMILES notation for methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-8-(2,2-dimethylpropanoyloxy)-2-prop-2-enyloctanoate?
The canonical SMILES for methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-8-(2,2-dimethylpropanoyloxy)-2-prop-2-enyloctanoate is C=CC[C@H](C(=O)OC)[C@@H](CCCCCOC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-8-(2,2-dimethylpropanoyloxy)-2-prop-2-enyloctanoate?
The InChIKey is KOZBFOYPAYUGGB-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H44O5Si/c1-11-15-18(20(24)26-8)19(28-29(9,10)23(5,6)7)16-13-12-14-17-27-21(25)22(2,3)4/h11,18-19H,1,12-17H2,2-10H3/t18-,19+/m0/s1.
What are the key properties of methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-8-(2,2-dimethylpropanoyloxy)-2-prop-2-enyloctanoate?
methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-8-(2,2-dimethylpropanoyloxy)-2-prop-2-enyloctanoate has a molecular weight of 428.69 g/mol, XLogP of 5.89, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-8-(2,2-dimethylpropanoyloxy)-2-prop-2-enyloctanoate is sourced from PubChem (CID 102295061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).