[(2R,3R,4aR,7S,8R,8aS)-2,3-dimethoxy-7-(methoxymethoxy)-2,3-dimethyl-6-methylidene-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-8-yl]oxy-tert-butyl-dimethylsilane

C21H40O7Si — CID 11339470

IUPAC[(2R,3R,4aR,7S,8R,8aS)-2,3-dimethoxy-7-(methoxymethoxy)-2,3-dimethyl-6-methylidene-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-8-yl]oxy-tert-butyl-dimethylsilane
SMILESC=C1C[C@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OCOC
InChIInChI=1S/C21H40O7Si/c1-14-12-15-17(27-21(6,24-9)20(5,23-8)26-15)18(16(14)25-13-22-7)28-29(10,11)19(2,3)4/h15-18H,1,12-13H2,2-11H3/t15-,16+,17+,18-,20-,21-/m1/s1
InChIKeyVXPUOASXYKDKAR-ORAJIYJMSA-N
MW432.63 g/mol
LogP3.84
Rot. Bonds7

About [(2R,3R,4aR,7S,8R,8aS)-2,3-dimethoxy-7-(methoxymethoxy)-2,3-dimethyl-6-methylidene-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-8-yl]oxy-tert-butyl-dimethylsilane

[(2R,3R,4aR,7S,8R,8aS)-2,3-dimethoxy-7-(methoxymethoxy)-2,3-dimethyl-6-methylidene-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-8-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 11339470) has the molecular formula C21H40O7Si and a molecular weight of 432.63 g/mol. Its IUPAC name is [(2R,3R,4aR,7S,8R,8aS)-2,3-dimethoxy-7-(methoxymethoxy)-2,3-dimethyl-6-methylidene-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-8-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(2R,3R,4aR,7S,8R,8aS)-2,3-dimethoxy-7-(methoxymethoxy)-2,3-dimethyl-6-methylidene-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-8-yl]oxy-tert-butyl-dimethylsilane
PubChem CID11339470
Molecular FormulaC21H40O7Si
Molecular Weight432.63 g/mol
Exact Mass432.25
IUPAC Name[(2R,3R,4aR,7S,8R,8aS)-2,3-dimethoxy-7-(methoxymethoxy)-2,3-dimethyl-6-methylidene-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-8-yl]oxy-tert-butyl-dimethylsilane
SMILESC=C1C[C@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OCOC
InChIInChI=1S/C21H40O7Si/c1-14-12-15-17(27-21(6,24-9)20(5,23-8)26-15)18(16(14)25-13-22-7)28-29(10,11)19(2,3)4/h15-18H,1,12-13H2,2-11H3/t15-,16+,17+,18-,20-,21-/m1/s1
InChIKeyVXPUOASXYKDKAR-ORAJIYJMSA-N
XLogP3.84
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.63
LogP ≤ 53.84
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'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4aR,7S,8R,8aS)-2,3-dimethoxy-7-(methoxymethoxy)-2,3-dimethyl-6-methylidene-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-8-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(2R,3R,4aR,7S,8R,8aS)-2,3-dimethoxy-7-(methoxymethoxy)-2,3-dimethyl-6-methylidene-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-8-yl]oxy-tert-butyl-dimethylsilane (CID 11339470) is [(2R,3R,4aR,7S,8R,8aS)-2,3-dimethoxy-7-(methoxymethoxy)-2,3-dimethyl-6-methylidene-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-8-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(2R,3R,4aR,7S,8R,8aS)-2,3-dimethoxy-7-(methoxymethoxy)-2,3-dimethyl-6-methylidene-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-8-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(2R,3R,4aR,7S,8R,8aS)-2,3-dimethoxy-7-(methoxymethoxy)-2,3-dimethyl-6-methylidene-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-8-yl]oxy-tert-butyl-dimethylsilane is C=C1C[C@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OCOC.
What is the InChIKey of [(2R,3R,4aR,7S,8R,8aS)-2,3-dimethoxy-7-(methoxymethoxy)-2,3-dimethyl-6-methylidene-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-8-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is VXPUOASXYKDKAR-ORAJIYJMSA-N. The full InChI is InChI=1S/C21H40O7Si/c1-14-12-15-17(27-21(6,24-9)20(5,23-8)26-15)18(16(14)25-13-22-7)28-29(10,11)19(2,3)4/h15-18H,1,12-13H2,2-11H3/t15-,16+,17+,18-,20-,21-/m1/s1.
What are the key properties of [(2R,3R,4aR,7S,8R,8aS)-2,3-dimethoxy-7-(methoxymethoxy)-2,3-dimethyl-6-methylidene-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-8-yl]oxy-tert-butyl-dimethylsilane?
[(2R,3R,4aR,7S,8R,8aS)-2,3-dimethoxy-7-(methoxymethoxy)-2,3-dimethyl-6-methylidene-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-8-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 432.63 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4aR,7S,8R,8aS)-2,3-dimethoxy-7-(methoxymethoxy)-2,3-dimethyl-6-methylidene-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-8-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 11339470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).