tert-butyl-[(E)-1-[(1'S,2'S,3'S,5'R)-3'-methoxyspiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-yl]oct-1-en-3-yl]oxy-dimethylsilane

C24H44O4Si — CID 22816326

IUPACtert-butyl-[(E)-1-[(1'S,2'S,3'S,5'R)-3'-methoxyspiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-yl]oct-1-en-3-yl]oxy-dimethylsilane
SMILESCCCCCC(/C=C/[C@H]1[C@@H]2CC3(OCCO3)[C@@H]2C[C@@H]1OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H44O4Si/c1-8-9-10-11-18(28-29(6,7)23(2,3)4)12-13-19-20-17-24(26-14-15-27-24)21(20)16-22(19)25-5/h12-13,18-22H,8-11,14-17H2,1-7H3/b13-12+/t18?,19-,20-,21+,22-/m0/s1
InChIKeyZHUKDJAYCMSMNQ-GQBNETESSA-N
MW424.70 g/mol
LogP5.93
Rot. Bonds9

About tert-butyl-[(E)-1-[(1'S,2'S,3'S,5'R)-3'-methoxyspiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-yl]oct-1-en-3-yl]oxy-dimethylsilane

tert-butyl-[(E)-1-[(1'S,2'S,3'S,5'R)-3'-methoxyspiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-yl]oct-1-en-3-yl]oxy-dimethylsilane (PubChem CID 22816326) has the molecular formula C24H44O4Si and a molecular weight of 424.70 g/mol. Its IUPAC name is tert-butyl-[(E)-1-[(1'S,2'S,3'S,5'R)-3'-methoxyspiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-yl]oct-1-en-3-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(E)-1-[(1'S,2'S,3'S,5'R)-3'-methoxyspiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-yl]oct-1-en-3-yl]oxy-dimethylsilane
PubChem CID22816326
Molecular FormulaC24H44O4Si
Molecular Weight424.70 g/mol
Exact Mass424.30
IUPAC Nametert-butyl-[(E)-1-[(1'S,2'S,3'S,5'R)-3'-methoxyspiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-yl]oct-1-en-3-yl]oxy-dimethylsilane
SMILESCCCCCC(/C=C/[C@H]1[C@@H]2CC3(OCCO3)[C@@H]2C[C@@H]1OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H44O4Si/c1-8-9-10-11-18(28-29(6,7)23(2,3)4)12-13-19-20-17-24(26-14-15-27-24)21(20)16-22(19)25-5/h12-13,18-22H,8-11,14-17H2,1-7H3/b13-12+/t18?,19-,20-,21+,22-/m0/s1
InChIKeyZHUKDJAYCMSMNQ-GQBNETESSA-N
XLogP5.93
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.70
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 tert-butyl-[(E)-1-[(1'S,2'S,3'S,5'R)-3'-methoxyspiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-yl]oct-1-en-3-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(E)-1-[(1'S,2'S,3'S,5'R)-3'-methoxyspiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-yl]oct-1-en-3-yl]oxy-dimethylsilane (CID 22816326) is tert-butyl-[(E)-1-[(1'S,2'S,3'S,5'R)-3'-methoxyspiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-yl]oct-1-en-3-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(E)-1-[(1'S,2'S,3'S,5'R)-3'-methoxyspiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-yl]oct-1-en-3-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(E)-1-[(1'S,2'S,3'S,5'R)-3'-methoxyspiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-yl]oct-1-en-3-yl]oxy-dimethylsilane is CCCCCC(/C=C/[C@H]1[C@@H]2CC3(OCCO3)[C@@H]2C[C@@H]1OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(E)-1-[(1'S,2'S,3'S,5'R)-3'-methoxyspiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-yl]oct-1-en-3-yl]oxy-dimethylsilane?
The InChIKey is ZHUKDJAYCMSMNQ-GQBNETESSA-N. The full InChI is InChI=1S/C24H44O4Si/c1-8-9-10-11-18(28-29(6,7)23(2,3)4)12-13-19-20-17-24(26-14-15-27-24)21(20)16-22(19)25-5/h12-13,18-22H,8-11,14-17H2,1-7H3/b13-12+/t18?,19-,20-,21+,22-/m0/s1.
What are the key properties of tert-butyl-[(E)-1-[(1'S,2'S,3'S,5'R)-3'-methoxyspiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-yl]oct-1-en-3-yl]oxy-dimethylsilane?
tert-butyl-[(E)-1-[(1'S,2'S,3'S,5'R)-3'-methoxyspiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-yl]oct-1-en-3-yl]oxy-dimethylsilane has a molecular weight of 424.70 g/mol, XLogP of 5.93, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(E)-1-[(1'S,2'S,3'S,5'R)-3'-methoxyspiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-yl]oct-1-en-3-yl]oxy-dimethylsilane is sourced from PubChem (CID 22816326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).