[(2R,5Z,9S)-9-(methoxymethoxy)-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy-trimethylsilane

C18H24O3Si — CID 11120669

IUPAC[(2R,5Z,9S)-9-(methoxymethoxy)-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy-trimethylsilane
SMILESCOCO[C@@]12C#C/C=C\C#C[C@H](O[Si](C)(C)C)C(=CCC1)C2
InChIInChI=1S/C18H24O3Si/c1-19-15-20-18-12-8-6-5-7-11-17(21-22(2,3)4)16(14-18)10-9-13-18/h5-6,10,17H,9,13-15H2,1-4H3/b6-5-/t17-,18-/m0/s1
InChIKeyKENOVSXROUMSHA-SLXDBMQSSA-N
MW316.47 g/mol
LogP3.25
Rot. Bonds5

About [(2R,5Z,9S)-9-(methoxymethoxy)-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy-trimethylsilane

[(2R,5Z,9S)-9-(methoxymethoxy)-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy-trimethylsilane (PubChem CID 11120669) has the molecular formula C18H24O3Si and a molecular weight of 316.47 g/mol. Its IUPAC name is [(2R,5Z,9S)-9-(methoxymethoxy)-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy-trimethylsilane.

Molecular Properties

Compound Name[(2R,5Z,9S)-9-(methoxymethoxy)-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy-trimethylsilane
PubChem CID11120669
Molecular FormulaC18H24O3Si
Molecular Weight316.47 g/mol
Exact Mass316.15
IUPAC Name[(2R,5Z,9S)-9-(methoxymethoxy)-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy-trimethylsilane
SMILESCOCO[C@@]12C#C/C=C\C#C[C@H](O[Si](C)(C)C)C(=CCC1)C2
InChIInChI=1S/C18H24O3Si/c1-19-15-20-18-12-8-6-5-7-11-17(21-22(2,3)4)16(14-18)10-9-13-18/h5-6,10,17H,9,13-15H2,1-4H3/b6-5-/t17-,18-/m0/s1
InChIKeyKENOVSXROUMSHA-SLXDBMQSSA-N
XLogP3.25
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-[[5-[(Z)-6-iodohex-3-en-1,5-diynyl]-5-(methoxymethoxy)cyclohexen-1-yl]methoxy]-dimethylsilane
CID 11049202
tert-butyl-[[5-(methoxymethoxy)-5-[(Z)-6-trimethylsilylhex-3-en-1,5-diynyl]cyclohexen-1-yl]methoxy]-dimethylsilane
CID 11070080

Frequently Asked Questions

What is the IUPAC name of [(2R,5Z,9S)-9-(methoxymethoxy)-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy-trimethylsilane?
The IUPAC name of [(2R,5Z,9S)-9-(methoxymethoxy)-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy-trimethylsilane (CID 11120669) is [(2R,5Z,9S)-9-(methoxymethoxy)-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy-trimethylsilane.
What is the SMILES notation for [(2R,5Z,9S)-9-(methoxymethoxy)-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy-trimethylsilane?
The canonical SMILES for [(2R,5Z,9S)-9-(methoxymethoxy)-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy-trimethylsilane is COCO[C@@]12C#C/C=C\C#C[C@H](O[Si](C)(C)C)C(=CCC1)C2.
What is the InChIKey of [(2R,5Z,9S)-9-(methoxymethoxy)-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy-trimethylsilane?
The InChIKey is KENOVSXROUMSHA-SLXDBMQSSA-N. The full InChI is InChI=1S/C18H24O3Si/c1-19-15-20-18-12-8-6-5-7-11-17(21-22(2,3)4)16(14-18)10-9-13-18/h5-6,10,17H,9,13-15H2,1-4H3/b6-5-/t17-,18-/m0/s1.
What are the key properties of [(2R,5Z,9S)-9-(methoxymethoxy)-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy-trimethylsilane?
[(2R,5Z,9S)-9-(methoxymethoxy)-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy-trimethylsilane has a molecular weight of 316.47 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5Z,9S)-9-(methoxymethoxy)-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy-trimethylsilane is sourced from PubChem (CID 11120669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).