methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-12-(2,2-dimethylpropanoyloxy)-2-prop-2-enyldodecanoate

C27H52O5Si — CID 101398238

IUPACmethyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-12-(2,2-dimethylpropanoyloxy)-2-prop-2-enyldodecanoate
SMILESC=CC[C@@H](C(=O)OC)[C@@H](CCCCCCCCCOC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H52O5Si/c1-11-19-22(24(28)30-8)23(32-33(9,10)27(5,6)7)20-17-15-13-12-14-16-18-21-31-25(29)26(2,3)4/h11,22-23H,1,12-21H2,2-10H3/t22-,23-/m1/s1
InChIKeyODYSEFQTYGWKDR-DHIUTWEWSA-N
MW484.79 g/mol
LogP7.45
Rot. Bonds16

About methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-12-(2,2-dimethylpropanoyloxy)-2-prop-2-enyldodecanoate

methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-12-(2,2-dimethylpropanoyloxy)-2-prop-2-enyldodecanoate (PubChem CID 101398238) has the molecular formula C27H52O5Si and a molecular weight of 484.79 g/mol. Its IUPAC name is methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-12-(2,2-dimethylpropanoyloxy)-2-prop-2-enyldodecanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-12-(2,2-dimethylpropanoyloxy)-2-prop-2-enyldodecanoate
PubChem CID101398238
Molecular FormulaC27H52O5Si
Molecular Weight484.79 g/mol
Exact Mass484.36
IUPAC Namemethyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-12-(2,2-dimethylpropanoyloxy)-2-prop-2-enyldodecanoate
SMILESC=CC[C@@H](C(=O)OC)[C@@H](CCCCCCCCCOC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H52O5Si/c1-11-19-22(24(28)30-8)23(32-33(9,10)27(5,6)7)20-17-15-13-12-14-16-18-21-31-25(29)26(2,3)4/h11,22-23H,1,12-21H2,2-10H3/t22-,23-/m1/s1
InChIKeyODYSEFQTYGWKDR-DHIUTWEWSA-N
XLogP7.45
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.79
LogP ≤ 57.45
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 (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-12-(2,2-dimethylpropanoyloxy)-2-prop-2-enyldodecanoate?
The IUPAC name of methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-12-(2,2-dimethylpropanoyloxy)-2-prop-2-enyldodecanoate (CID 101398238) is methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-12-(2,2-dimethylpropanoyloxy)-2-prop-2-enyldodecanoate.
What is the SMILES notation for methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-12-(2,2-dimethylpropanoyloxy)-2-prop-2-enyldodecanoate?
The canonical SMILES for methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-12-(2,2-dimethylpropanoyloxy)-2-prop-2-enyldodecanoate is C=CC[C@@H](C(=O)OC)[C@@H](CCCCCCCCCOC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-12-(2,2-dimethylpropanoyloxy)-2-prop-2-enyldodecanoate?
The InChIKey is ODYSEFQTYGWKDR-DHIUTWEWSA-N. The full InChI is InChI=1S/C27H52O5Si/c1-11-19-22(24(28)30-8)23(32-33(9,10)27(5,6)7)20-17-15-13-12-14-16-18-21-31-25(29)26(2,3)4/h11,22-23H,1,12-21H2,2-10H3/t22-,23-/m1/s1.
What are the key properties of methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-12-(2,2-dimethylpropanoyloxy)-2-prop-2-enyldodecanoate?
methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-12-(2,2-dimethylpropanoyloxy)-2-prop-2-enyldodecanoate has a molecular weight of 484.79 g/mol, XLogP of 7.45, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-12-(2,2-dimethylpropanoyloxy)-2-prop-2-enyldodecanoate is sourced from PubChem (CID 101398238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).