[(2R,4aR,6S,7R,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate

C22H34O7Si — CID 42642696

IUPAC[(2R,4aR,6S,7R,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OC(C)=O)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H34O7Si/c1-14(23)26-18-17-16(13-25-20(28-17)15-11-9-8-10-12-15)27-21(24-5)19(18)29-30(6,7)22(2,3)4/h8-12,16-21H,13H2,1-7H3/t16-,17-,18+,19-,20-,21+/m1/s1
InChIKeyKTKHNBLJIUHYRC-RZTRGMPVSA-N
MW438.59 g/mol
LogP3.79
Rot. Bonds5

About [(2R,4aR,6S,7R,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate

[(2R,4aR,6S,7R,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (PubChem CID 42642696) has the molecular formula C22H34O7Si and a molecular weight of 438.59 g/mol. Its IUPAC name is [(2R,4aR,6S,7R,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.

Molecular Properties

Compound Name[(2R,4aR,6S,7R,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
PubChem CID42642696
Molecular FormulaC22H34O7Si
Molecular Weight438.59 g/mol
Exact Mass438.21
IUPAC Name[(2R,4aR,6S,7R,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OC(C)=O)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H34O7Si/c1-14(23)26-18-17-16(13-25-20(28-17)15-11-9-8-10-12-15)27-21(24-5)19(18)29-30(6,7)22(2,3)4/h8-12,16-21H,13H2,1-7H3/t16-,17-,18+,19-,20-,21+/m1/s1
InChIKeyKTKHNBLJIUHYRC-RZTRGMPVSA-N
XLogP3.79
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(2R,4aR,6S,7R,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,6S,7R,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
The IUPAC name of [(2R,4aR,6S,7R,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (CID 42642696) is [(2R,4aR,6S,7R,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.
What is the SMILES notation for [(2R,4aR,6S,7R,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
The canonical SMILES for [(2R,4aR,6S,7R,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate is CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OC(C)=O)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2R,4aR,6S,7R,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
The InChIKey is KTKHNBLJIUHYRC-RZTRGMPVSA-N. The full InChI is InChI=1S/C22H34O7Si/c1-14(23)26-18-17-16(13-25-20(28-17)15-11-9-8-10-12-15)27-21(24-5)19(18)29-30(6,7)22(2,3)4/h8-12,16-21H,13H2,1-7H3/t16-,17-,18+,19-,20-,21+/m1/s1.
What are the key properties of [(2R,4aR,6S,7R,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
[(2R,4aR,6S,7R,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate has a molecular weight of 438.59 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aR,6S,7R,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate is sourced from PubChem (CID 42642696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).