[(3'aR,4S,4'S,6'R,7'aS)-6'-(methoxymethoxy)-2,2,2',2'-tetramethyl-5'-methylidenespiro[1,3-dioxolane-4,7'-3a,4,6,7a-tetrahydro-1,3-benzodioxole]-4'-yl]oxy-tert-butyl-dimethylsilane

C22H40O7Si — CID 11503194

IUPAC[(3'aR,4S,4'S,6'R,7'aS)-6'-(methoxymethoxy)-2,2,2',2'-tetramethyl-5'-methylidenespiro[1,3-dioxolane-4,7'-3a,4,6,7a-tetrahydro-1,3-benzodioxole]-4'-yl]oxy-tert-butyl-dimethylsilane
SMILESC=C1[C@@H](OCOC)[C@@]2(COC(C)(C)O2)[C@H]2OC(C)(C)O[C@H]2[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40O7Si/c1-14-15(28-30(10,11)19(2,3)4)16-18(27-21(7,8)26-16)22(17(14)24-13-23-9)12-25-20(5,6)29-22/h15-18H,1,12-13H2,2-11H3/t15-,16-,17+,18-,22-/m0/s1
InChIKeyIONVJBKKHBOFHD-ARNOYJHMSA-N
MW444.64 g/mol
LogP3.98
Rot. Bonds5

About [(3'aR,4S,4'S,6'R,7'aS)-6'-(methoxymethoxy)-2,2,2',2'-tetramethyl-5'-methylidenespiro[1,3-dioxolane-4,7'-3a,4,6,7a-tetrahydro-1,3-benzodioxole]-4'-yl]oxy-tert-butyl-dimethylsilane

[(3'aR,4S,4'S,6'R,7'aS)-6'-(methoxymethoxy)-2,2,2',2'-tetramethyl-5'-methylidenespiro[1,3-dioxolane-4,7'-3a,4,6,7a-tetrahydro-1,3-benzodioxole]-4'-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 11503194) has the molecular formula C22H40O7Si and a molecular weight of 444.64 g/mol. Its IUPAC name is [(3'aR,4S,4'S,6'R,7'aS)-6'-(methoxymethoxy)-2,2,2',2'-tetramethyl-5'-methylidenespiro[1,3-dioxolane-4,7'-3a,4,6,7a-tetrahydro-1,3-benzodioxole]-4'-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3'aR,4S,4'S,6'R,7'aS)-6'-(methoxymethoxy)-2,2,2',2'-tetramethyl-5'-methylidenespiro[1,3-dioxolane-4,7'-3a,4,6,7a-tetrahydro-1,3-benzodioxole]-4'-yl]oxy-tert-butyl-dimethylsilane
PubChem CID11503194
Molecular FormulaC22H40O7Si
Molecular Weight444.64 g/mol
Exact Mass444.25
IUPAC Name[(3'aR,4S,4'S,6'R,7'aS)-6'-(methoxymethoxy)-2,2,2',2'-tetramethyl-5'-methylidenespiro[1,3-dioxolane-4,7'-3a,4,6,7a-tetrahydro-1,3-benzodioxole]-4'-yl]oxy-tert-butyl-dimethylsilane
SMILESC=C1[C@@H](OCOC)[C@@]2(COC(C)(C)O2)[C@H]2OC(C)(C)O[C@H]2[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40O7Si/c1-14-15(28-30(10,11)19(2,3)4)16-18(27-21(7,8)26-16)22(17(14)24-13-23-9)12-25-20(5,6)29-22/h15-18H,1,12-13H2,2-11H3/t15-,16-,17+,18-,22-/m0/s1
InChIKeyIONVJBKKHBOFHD-ARNOYJHMSA-N
XLogP3.98
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.64
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze [(3'aR,4S,4'S,6'R,7'aS)-6'-(methoxymethoxy)-2,2,2',2'-tetramethyl-5'-methylidenespiro[1,3-dioxolane-4,7'-3a,4,6,7a-tetrahydro-1,3-benzodioxole]-4'-yl]oxy-tert-butyl-dimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3'aR,4S,4'S,6'R,7'aS)-6'-(methoxymethoxy)-2,2,2',2'-tetramethyl-5'-methylidenespiro[1,3-dioxolane-4,7'-3a,4,6,7a-tetrahydro-1,3-benzodioxole]-4'-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3'aR,4S,4'S,6'R,7'aS)-6'-(methoxymethoxy)-2,2,2',2'-tetramethyl-5'-methylidenespiro[1,3-dioxolane-4,7'-3a,4,6,7a-tetrahydro-1,3-benzodioxole]-4'-yl]oxy-tert-butyl-dimethylsilane (CID 11503194) is [(3'aR,4S,4'S,6'R,7'aS)-6'-(methoxymethoxy)-2,2,2',2'-tetramethyl-5'-methylidenespiro[1,3-dioxolane-4,7'-3a,4,6,7a-tetrahydro-1,3-benzodioxole]-4'-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3'aR,4S,4'S,6'R,7'aS)-6'-(methoxymethoxy)-2,2,2',2'-tetramethyl-5'-methylidenespiro[1,3-dioxolane-4,7'-3a,4,6,7a-tetrahydro-1,3-benzodioxole]-4'-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3'aR,4S,4'S,6'R,7'aS)-6'-(methoxymethoxy)-2,2,2',2'-tetramethyl-5'-methylidenespiro[1,3-dioxolane-4,7'-3a,4,6,7a-tetrahydro-1,3-benzodioxole]-4'-yl]oxy-tert-butyl-dimethylsilane is C=C1[C@@H](OCOC)[C@@]2(COC(C)(C)O2)[C@H]2OC(C)(C)O[C@H]2[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3'aR,4S,4'S,6'R,7'aS)-6'-(methoxymethoxy)-2,2,2',2'-tetramethyl-5'-methylidenespiro[1,3-dioxolane-4,7'-3a,4,6,7a-tetrahydro-1,3-benzodioxole]-4'-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is IONVJBKKHBOFHD-ARNOYJHMSA-N. The full InChI is InChI=1S/C22H40O7Si/c1-14-15(28-30(10,11)19(2,3)4)16-18(27-21(7,8)26-16)22(17(14)24-13-23-9)12-25-20(5,6)29-22/h15-18H,1,12-13H2,2-11H3/t15-,16-,17+,18-,22-/m0/s1.
What are the key properties of [(3'aR,4S,4'S,6'R,7'aS)-6'-(methoxymethoxy)-2,2,2',2'-tetramethyl-5'-methylidenespiro[1,3-dioxolane-4,7'-3a,4,6,7a-tetrahydro-1,3-benzodioxole]-4'-yl]oxy-tert-butyl-dimethylsilane?
[(3'aR,4S,4'S,6'R,7'aS)-6'-(methoxymethoxy)-2,2,2',2'-tetramethyl-5'-methylidenespiro[1,3-dioxolane-4,7'-3a,4,6,7a-tetrahydro-1,3-benzodioxole]-4'-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 444.64 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3'aR,4S,4'S,6'R,7'aS)-6'-(methoxymethoxy)-2,2,2',2'-tetramethyl-5'-methylidenespiro[1,3-dioxolane-4,7'-3a,4,6,7a-tetrahydro-1,3-benzodioxole]-4'-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 11503194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).