tert-butyl-[[(1S,2S,4S,5S)-4-[2-[(1R)-3-ethyl-1-methylcyclopent-2-en-1-yl]ethyl]-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]oxy]-dimethylsilane

C26H48OSi — CID 11165619

IUPACtert-butyl-[[(1S,2S,4S,5S)-4-[2-[(1R)-3-ethyl-1-methylcyclopent-2-en-1-yl]ethyl]-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]oxy]-dimethylsilane
SMILESCCC1=C[C@@](C)(CC[C@@]2(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]2C3(C)C)CC1
InChIInChI=1S/C26H48OSi/c1-11-19-12-13-25(7,17-19)14-15-26(8)18-21(20-16-22(26)24(20,5)6)27-28(9,10)23(2,3)4/h17,20-22H,11-16,18H2,1-10H3/t20-,21+,22-,25-,26+/m1/s1
InChIKeyPLXZQEIUSZXWNQ-ZDLRPUJNSA-N
MW404.76 g/mol
LogP8.37
Rot. Bonds6

About tert-butyl-[[(1S,2S,4S,5S)-4-[2-[(1R)-3-ethyl-1-methylcyclopent-2-en-1-yl]ethyl]-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]oxy]-dimethylsilane

tert-butyl-[[(1S,2S,4S,5S)-4-[2-[(1R)-3-ethyl-1-methylcyclopent-2-en-1-yl]ethyl]-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]oxy]-dimethylsilane (PubChem CID 11165619) has the molecular formula C26H48OSi and a molecular weight of 404.76 g/mol. Its IUPAC name is tert-butyl-[[(1S,2S,4S,5S)-4-[2-[(1R)-3-ethyl-1-methylcyclopent-2-en-1-yl]ethyl]-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(1S,2S,4S,5S)-4-[2-[(1R)-3-ethyl-1-methylcyclopent-2-en-1-yl]ethyl]-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]oxy]-dimethylsilane
PubChem CID11165619
Molecular FormulaC26H48OSi
Molecular Weight404.76 g/mol
Exact Mass404.35
IUPAC Nametert-butyl-[[(1S,2S,4S,5S)-4-[2-[(1R)-3-ethyl-1-methylcyclopent-2-en-1-yl]ethyl]-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]oxy]-dimethylsilane
SMILESCCC1=C[C@@](C)(CC[C@@]2(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]2C3(C)C)CC1
InChIInChI=1S/C26H48OSi/c1-11-19-12-13-25(7,17-19)14-15-26(8)18-21(20-16-22(26)24(20,5)6)27-28(9,10)23(2,3)4/h17,20-22H,11-16,18H2,1-10H3/t20-,21+,22-,25-,26+/m1/s1
InChIKeyPLXZQEIUSZXWNQ-ZDLRPUJNSA-N
XLogP8.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.76
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 tert-butyl-[[(1S,2S,4S,5S)-4-[2-[(1R)-3-ethyl-1-methylcyclopent-2-en-1-yl]ethyl]-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]oxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(1S,2S,4S,5S)-4-[2-[(1R)-3-ethyl-1-methylcyclopent-2-en-1-yl]ethyl]-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]oxy]-dimethylsilane (CID 11165619) is tert-butyl-[[(1S,2S,4S,5S)-4-[2-[(1R)-3-ethyl-1-methylcyclopent-2-en-1-yl]ethyl]-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(1S,2S,4S,5S)-4-[2-[(1R)-3-ethyl-1-methylcyclopent-2-en-1-yl]ethyl]-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(1S,2S,4S,5S)-4-[2-[(1R)-3-ethyl-1-methylcyclopent-2-en-1-yl]ethyl]-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]oxy]-dimethylsilane is CCC1=C[C@@](C)(CC[C@@]2(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]2C3(C)C)CC1.
What is the InChIKey of tert-butyl-[[(1S,2S,4S,5S)-4-[2-[(1R)-3-ethyl-1-methylcyclopent-2-en-1-yl]ethyl]-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]oxy]-dimethylsilane?
The InChIKey is PLXZQEIUSZXWNQ-ZDLRPUJNSA-N. The full InChI is InChI=1S/C26H48OSi/c1-11-19-12-13-25(7,17-19)14-15-26(8)18-21(20-16-22(26)24(20,5)6)27-28(9,10)23(2,3)4/h17,20-22H,11-16,18H2,1-10H3/t20-,21+,22-,25-,26+/m1/s1.
What are the key properties of tert-butyl-[[(1S,2S,4S,5S)-4-[2-[(1R)-3-ethyl-1-methylcyclopent-2-en-1-yl]ethyl]-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]oxy]-dimethylsilane?
tert-butyl-[[(1S,2S,4S,5S)-4-[2-[(1R)-3-ethyl-1-methylcyclopent-2-en-1-yl]ethyl]-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]oxy]-dimethylsilane has a molecular weight of 404.76 g/mol, XLogP of 8.37, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1S,2S,4S,5S)-4-[2-[(1R)-3-ethyl-1-methylcyclopent-2-en-1-yl]ethyl]-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]oxy]-dimethylsilane is sourced from PubChem (CID 11165619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).