2-trimethylsilylethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-11-[(1R,2R)-1-methyl-2-(2-oxoethyl)cyclopropyl]-5-oxoundecanoate

C38H76O6Si3 — CID 134922783

IUPAC2-trimethylsilylethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-11-[(1R,2R)-1-methyl-2-(2-oxoethyl)cyclopropyl]-5-oxoundecanoate
SMILESC[C@@H](CCC[C@]1(C)C[C@@H]1CC=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@H](CC(=O)OCC[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H76O6Si3/c1-28(20-19-22-38(11)27-30(38)21-23-39)33(44-47(17,18)36(6,7)8)29(2)34(41)37(9,10)31(43-46(15,16)35(3,4)5)26-32(40)42-24-25-45(12,13)14/h23,28-31,33H,19-22,24-27H2,1-18H3/t28-,29+,30-,31-,33-,38+/m0/s1
InChIKeyXIIXUROTFJWINH-OYCQPXGYSA-N
MW713.28 g/mol
LogP10.69
Rot. Bonds20

About 2-trimethylsilylethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-11-[(1R,2R)-1-methyl-2-(2-oxoethyl)cyclopropyl]-5-oxoundecanoate

2-trimethylsilylethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-11-[(1R,2R)-1-methyl-2-(2-oxoethyl)cyclopropyl]-5-oxoundecanoate (PubChem CID 134922783) has the molecular formula C38H76O6Si3 and a molecular weight of 713.28 g/mol. Its IUPAC name is 2-trimethylsilylethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-11-[(1R,2R)-1-methyl-2-(2-oxoethyl)cyclopropyl]-5-oxoundecanoate.

Molecular Properties

Compound Name2-trimethylsilylethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-11-[(1R,2R)-1-methyl-2-(2-oxoethyl)cyclopropyl]-5-oxoundecanoate
PubChem CID134922783
Molecular FormulaC38H76O6Si3
Molecular Weight713.28 g/mol
Exact Mass712.49
IUPAC Name2-trimethylsilylethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-11-[(1R,2R)-1-methyl-2-(2-oxoethyl)cyclopropyl]-5-oxoundecanoate
SMILESC[C@@H](CCC[C@]1(C)C[C@@H]1CC=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@H](CC(=O)OCC[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H76O6Si3/c1-28(20-19-22-38(11)27-30(38)21-23-39)33(44-47(17,18)36(6,7)8)29(2)34(41)37(9,10)31(43-46(15,16)35(3,4)5)26-32(40)42-24-25-45(12,13)14/h23,28-31,33H,19-22,24-27H2,1-18H3/t28-,29+,30-,31-,33-,38+/m0/s1
InChIKeyXIIXUROTFJWINH-OYCQPXGYSA-N
XLogP10.69
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.28
LogP ≤ 510.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-trimethylsilylethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-11-[(1R,2R)-1-methyl-2-(2-oxoethyl)cyclopropyl]-5-oxoundecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-11-[(1R,2R)-1-methyl-2-(2-oxoethyl)cyclopropyl]-5-oxoundecanoate?
The IUPAC name of 2-trimethylsilylethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-11-[(1R,2R)-1-methyl-2-(2-oxoethyl)cyclopropyl]-5-oxoundecanoate (CID 134922783) is 2-trimethylsilylethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-11-[(1R,2R)-1-methyl-2-(2-oxoethyl)cyclopropyl]-5-oxoundecanoate.
What is the SMILES notation for 2-trimethylsilylethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-11-[(1R,2R)-1-methyl-2-(2-oxoethyl)cyclopropyl]-5-oxoundecanoate?
The canonical SMILES for 2-trimethylsilylethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-11-[(1R,2R)-1-methyl-2-(2-oxoethyl)cyclopropyl]-5-oxoundecanoate is C[C@@H](CCC[C@]1(C)C[C@@H]1CC=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@H](CC(=O)OCC[Si](C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-trimethylsilylethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-11-[(1R,2R)-1-methyl-2-(2-oxoethyl)cyclopropyl]-5-oxoundecanoate?
The InChIKey is XIIXUROTFJWINH-OYCQPXGYSA-N. The full InChI is InChI=1S/C38H76O6Si3/c1-28(20-19-22-38(11)27-30(38)21-23-39)33(44-47(17,18)36(6,7)8)29(2)34(41)37(9,10)31(43-46(15,16)35(3,4)5)26-32(40)42-24-25-45(12,13)14/h23,28-31,33H,19-22,24-27H2,1-18H3/t28-,29+,30-,31-,33-,38+/m0/s1.
What are the key properties of 2-trimethylsilylethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-11-[(1R,2R)-1-methyl-2-(2-oxoethyl)cyclopropyl]-5-oxoundecanoate?
2-trimethylsilylethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-11-[(1R,2R)-1-methyl-2-(2-oxoethyl)cyclopropyl]-5-oxoundecanoate has a molecular weight of 713.28 g/mol, XLogP of 10.69, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-11-[(1R,2R)-1-methyl-2-(2-oxoethyl)cyclopropyl]-5-oxoundecanoate is sourced from PubChem (CID 134922783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).