(1R,2S,4R,6R,7S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-undecyltricyclo[5.2.1.02,6]dec-8-en-3-one

C28H50O2Si — CID 11155067

IUPAC(1R,2S,4R,6R,7S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-undecyltricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCCCCCCCCCCC[C@]1(CO[Si](C)(C)C(C)(C)C)C[C@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C28H50O2Si/c1-7-8-9-10-11-12-13-14-15-18-28(21-30-31(5,6)27(2,3)4)20-24-22-16-17-23(19-22)25(24)26(28)29/h16-17,22-25H,7-15,18-21H2,1-6H3/t22-,23+,24-,25+,28-/m1/s1
InChIKeyDFMJYSGORJZZQA-KAUKRTNFSA-N
MW446.79 g/mol
LogP8.33
Rot. Bonds13

About (1R,2S,4R,6R,7S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-undecyltricyclo[5.2.1.02,6]dec-8-en-3-one

(1R,2S,4R,6R,7S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-undecyltricyclo[5.2.1.02,6]dec-8-en-3-one (PubChem CID 11155067) has the molecular formula C28H50O2Si and a molecular weight of 446.79 g/mol. Its IUPAC name is (1R,2S,4R,6R,7S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-undecyltricyclo[5.2.1.02,6]dec-8-en-3-one.

Molecular Properties

Compound Name(1R,2S,4R,6R,7S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-undecyltricyclo[5.2.1.02,6]dec-8-en-3-one
PubChem CID11155067
Molecular FormulaC28H50O2Si
Molecular Weight446.79 g/mol
Exact Mass446.36
IUPAC Name(1R,2S,4R,6R,7S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-undecyltricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCCCCCCCCCCC[C@]1(CO[Si](C)(C)C(C)(C)C)C[C@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C28H50O2Si/c1-7-8-9-10-11-12-13-14-15-18-28(21-30-31(5,6)27(2,3)4)20-24-22-16-17-23(19-22)25(24)26(28)29/h16-17,22-25H,7-15,18-21H2,1-6H3/t22-,23+,24-,25+,28-/m1/s1
InChIKeyDFMJYSGORJZZQA-KAUKRTNFSA-N
XLogP8.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.79
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1R,2S,4R,6R,7S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-undecyltricyclo[5.2.1.02,6]dec-8-en-3-one?
The IUPAC name of (1R,2S,4R,6R,7S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-undecyltricyclo[5.2.1.02,6]dec-8-en-3-one (CID 11155067) is (1R,2S,4R,6R,7S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-undecyltricyclo[5.2.1.02,6]dec-8-en-3-one.
What is the SMILES notation for (1R,2S,4R,6R,7S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-undecyltricyclo[5.2.1.02,6]dec-8-en-3-one?
The canonical SMILES for (1R,2S,4R,6R,7S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-undecyltricyclo[5.2.1.02,6]dec-8-en-3-one is CCCCCCCCCCC[C@]1(CO[Si](C)(C)C(C)(C)C)C[C@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1R,2S,4R,6R,7S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-undecyltricyclo[5.2.1.02,6]dec-8-en-3-one?
The InChIKey is DFMJYSGORJZZQA-KAUKRTNFSA-N. The full InChI is InChI=1S/C28H50O2Si/c1-7-8-9-10-11-12-13-14-15-18-28(21-30-31(5,6)27(2,3)4)20-24-22-16-17-23(19-22)25(24)26(28)29/h16-17,22-25H,7-15,18-21H2,1-6H3/t22-,23+,24-,25+,28-/m1/s1.
What are the key properties of (1R,2S,4R,6R,7S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-undecyltricyclo[5.2.1.02,6]dec-8-en-3-one?
(1R,2S,4R,6R,7S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-undecyltricyclo[5.2.1.02,6]dec-8-en-3-one has a molecular weight of 446.79 g/mol, XLogP of 8.33, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,6R,7S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-undecyltricyclo[5.2.1.02,6]dec-8-en-3-one is sourced from PubChem (CID 11155067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).