tert-butyl-dimethyl-[[(2R,4R)-2-[(Z)-oct-1-en-3-ynyl]-2,3,4,5,6,7-hexahydrocyclopenta[b]pyran-4-yl]oxy]silane

C22H36O2Si — CID 135016358

IUPACtert-butyl-dimethyl-[[(2R,4R)-2-[(Z)-oct-1-en-3-ynyl]-2,3,4,5,6,7-hexahydrocyclopenta[b]pyran-4-yl]oxy]silane
SMILESCCCCC#C/C=C\[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)C2=C(CCC2)O1
InChIInChI=1S/C22H36O2Si/c1-7-8-9-10-11-12-14-18-17-21(19-15-13-16-20(19)23-18)24-25(5,6)22(2,3)4/h12,14,18,21H,7-9,13,15-17H2,1-6H3/b14-12-/t18-,21+/m0/s1
InChIKeyXHETWHFAOWWGOQ-FWWQKLGASA-N
MW360.61 g/mol
LogP6.35
Rot. Bonds5

About tert-butyl-dimethyl-[[(2R,4R)-2-[(Z)-oct-1-en-3-ynyl]-2,3,4,5,6,7-hexahydrocyclopenta[b]pyran-4-yl]oxy]silane

tert-butyl-dimethyl-[[(2R,4R)-2-[(Z)-oct-1-en-3-ynyl]-2,3,4,5,6,7-hexahydrocyclopenta[b]pyran-4-yl]oxy]silane (PubChem CID 135016358) has the molecular formula C22H36O2Si and a molecular weight of 360.61 g/mol. Its IUPAC name is tert-butyl-dimethyl-[[(2R,4R)-2-[(Z)-oct-1-en-3-ynyl]-2,3,4,5,6,7-hexahydrocyclopenta[b]pyran-4-yl]oxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[[(2R,4R)-2-[(Z)-oct-1-en-3-ynyl]-2,3,4,5,6,7-hexahydrocyclopenta[b]pyran-4-yl]oxy]silane
PubChem CID135016358
Molecular FormulaC22H36O2Si
Molecular Weight360.61 g/mol
Exact Mass360.25
IUPAC Nametert-butyl-dimethyl-[[(2R,4R)-2-[(Z)-oct-1-en-3-ynyl]-2,3,4,5,6,7-hexahydrocyclopenta[b]pyran-4-yl]oxy]silane
SMILESCCCCC#C/C=C\[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)C2=C(CCC2)O1
InChIInChI=1S/C22H36O2Si/c1-7-8-9-10-11-12-14-18-17-21(19-15-13-16-20(19)23-18)24-25(5,6)22(2,3)4/h12,14,18,21H,7-9,13,15-17H2,1-6H3/b14-12-/t18-,21+/m0/s1
InChIKeyXHETWHFAOWWGOQ-FWWQKLGASA-N
XLogP6.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.61
LogP ≤ 56.35
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-dimethyl-[[(2R,4R)-2-[(E)-prop-1-enyl]-2,3,4,5,6,7-hexahydrocyclopenta[b]pyran-4-yl]oxy]silane
CID 11687948
triethyl-[[(2S,3R,4R)-3-propan-2-yl-2-[(E)-prop-1-enyl]-2,3,4,5,6,7-hexahydrocyclopenta[b]pyran-4-yl]oxy]silane
CID 25022822
triethyl-[[(2R,3S,4S)-3-propan-2-yl-2-[(E)-prop-1-enyl]-2,3,4,5,6,7-hexahydrocyclopenta[b]pyran-4-yl]oxy]silane
CID 44516378
tert-butyl-dimethyl-[[(2R,4R)-2-[(Z)-4-trimethylsilylbut-1-en-3-ynyl]-2,3,4,5,6,7-hexahydrocyclopenta[b]pyran-4-yl]oxy]silane
CID 135015875

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[[(2R,4R)-2-[(Z)-oct-1-en-3-ynyl]-2,3,4,5,6,7-hexahydrocyclopenta[b]pyran-4-yl]oxy]silane?
The IUPAC name of tert-butyl-dimethyl-[[(2R,4R)-2-[(Z)-oct-1-en-3-ynyl]-2,3,4,5,6,7-hexahydrocyclopenta[b]pyran-4-yl]oxy]silane (CID 135016358) is tert-butyl-dimethyl-[[(2R,4R)-2-[(Z)-oct-1-en-3-ynyl]-2,3,4,5,6,7-hexahydrocyclopenta[b]pyran-4-yl]oxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[[(2R,4R)-2-[(Z)-oct-1-en-3-ynyl]-2,3,4,5,6,7-hexahydrocyclopenta[b]pyran-4-yl]oxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[[(2R,4R)-2-[(Z)-oct-1-en-3-ynyl]-2,3,4,5,6,7-hexahydrocyclopenta[b]pyran-4-yl]oxy]silane is CCCCC#C/C=C\[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)C2=C(CCC2)O1.
What is the InChIKey of tert-butyl-dimethyl-[[(2R,4R)-2-[(Z)-oct-1-en-3-ynyl]-2,3,4,5,6,7-hexahydrocyclopenta[b]pyran-4-yl]oxy]silane?
The InChIKey is XHETWHFAOWWGOQ-FWWQKLGASA-N. The full InChI is InChI=1S/C22H36O2Si/c1-7-8-9-10-11-12-14-18-17-21(19-15-13-16-20(19)23-18)24-25(5,6)22(2,3)4/h12,14,18,21H,7-9,13,15-17H2,1-6H3/b14-12-/t18-,21+/m0/s1.
What are the key properties of tert-butyl-dimethyl-[[(2R,4R)-2-[(Z)-oct-1-en-3-ynyl]-2,3,4,5,6,7-hexahydrocyclopenta[b]pyran-4-yl]oxy]silane?
tert-butyl-dimethyl-[[(2R,4R)-2-[(Z)-oct-1-en-3-ynyl]-2,3,4,5,6,7-hexahydrocyclopenta[b]pyran-4-yl]oxy]silane has a molecular weight of 360.61 g/mol, XLogP of 6.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[[(2R,4R)-2-[(Z)-oct-1-en-3-ynyl]-2,3,4,5,6,7-hexahydrocyclopenta[b]pyran-4-yl]oxy]silane is sourced from PubChem (CID 135016358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).