[(1R,8aS)-8a-prop-2-enylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane]-1-yl]oxy-tert-butyl-dimethylsilane

C21H36O3Si — CID 99772248

IUPAC[(1R,8aS)-8a-prop-2-enylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane]-1-yl]oxy-tert-butyl-dimethylsilane
SMILESC=CC[C@@]12CCC3(CC1=CCC[C@H]2O[Si](C)(C)C(C)(C)C)OCCO3
InChIInChI=1S/C21H36O3Si/c1-7-11-20-12-13-21(22-14-15-23-21)16-17(20)9-8-10-18(20)24-25(5,6)19(2,3)4/h7,9,18H,1,8,10-16H2,2-6H3/t18-,20-/m1/s1
InChIKeyLLUYLGHUPOFUIA-UYAOXDASSA-N
MW364.60 g/mol
LogP5.59
Rot. Bonds4

About [(1R,8aS)-8a-prop-2-enylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane]-1-yl]oxy-tert-butyl-dimethylsilane

[(1R,8aS)-8a-prop-2-enylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane]-1-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 99772248) has the molecular formula C21H36O3Si and a molecular weight of 364.60 g/mol. Its IUPAC name is [(1R,8aS)-8a-prop-2-enylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane]-1-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1R,8aS)-8a-prop-2-enylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane]-1-yl]oxy-tert-butyl-dimethylsilane
PubChem CID99772248
Molecular FormulaC21H36O3Si
Molecular Weight364.60 g/mol
Exact Mass364.24
IUPAC Name[(1R,8aS)-8a-prop-2-enylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane]-1-yl]oxy-tert-butyl-dimethylsilane
SMILESC=CC[C@@]12CCC3(CC1=CCC[C@H]2O[Si](C)(C)C(C)(C)C)OCCO3
InChIInChI=1S/C21H36O3Si/c1-7-11-20-12-13-21(22-14-15-23-21)16-17(20)9-8-10-18(20)24-25(5,6)19(2,3)4/h7,9,18H,1,8,10-16H2,2-6H3/t18-,20-/m1/s1
InChIKeyLLUYLGHUPOFUIA-UYAOXDASSA-N
XLogP5.59
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.60
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [(1R,8aS)-8a-prop-2-enylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane]-1-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1R,8aS)-8a-prop-2-enylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane]-1-yl]oxy-tert-butyl-dimethylsilane (CID 99772248) is [(1R,8aS)-8a-prop-2-enylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane]-1-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1R,8aS)-8a-prop-2-enylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane]-1-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1R,8aS)-8a-prop-2-enylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane]-1-yl]oxy-tert-butyl-dimethylsilane is C=CC[C@@]12CCC3(CC1=CCC[C@H]2O[Si](C)(C)C(C)(C)C)OCCO3.
What is the InChIKey of [(1R,8aS)-8a-prop-2-enylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane]-1-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is LLUYLGHUPOFUIA-UYAOXDASSA-N. The full InChI is InChI=1S/C21H36O3Si/c1-7-11-20-12-13-21(22-14-15-23-21)16-17(20)9-8-10-18(20)24-25(5,6)19(2,3)4/h7,9,18H,1,8,10-16H2,2-6H3/t18-,20-/m1/s1.
What are the key properties of [(1R,8aS)-8a-prop-2-enylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane]-1-yl]oxy-tert-butyl-dimethylsilane?
[(1R,8aS)-8a-prop-2-enylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane]-1-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 364.60 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8aS)-8a-prop-2-enylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane]-1-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 99772248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).