methyl 2-[(4aR,6S,7R,8S,8aR)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-6-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3,2]dioxasilin-6-yl]acetate

C40H66O7Si3 — CID 11239609

IUPACmethyl 2-[(4aR,6S,7R,8S,8aR)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-6-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3,2]dioxasilin-6-yl]acetate
SMILESCOC(=O)C[C@]1(C)O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]2[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C40H66O7Si3/c1-36(2,3)48(15,16)47-35-34(45-49(37(4,5)6,29-23-19-17-20-24-29)30-25-21-18-22-26-30)33-31(44-40(35,13)27-32(41)42-14)28-43-50(46-33,38(7,8)9)39(10,11)12/h17-26,31,33-35H,27-28H2,1-16H3/t31-,33-,34+,35-,40+/m1/s1
InChIKeyGRYWQQZEXLCXDN-KEBILQGWSA-N
MW743.22 g/mol
LogP8.50
Rot. Bonds8

About methyl 2-[(4aR,6S,7R,8S,8aR)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-6-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3,2]dioxasilin-6-yl]acetate

methyl 2-[(4aR,6S,7R,8S,8aR)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-6-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3,2]dioxasilin-6-yl]acetate (PubChem CID 11239609) has the molecular formula C40H66O7Si3 and a molecular weight of 743.22 g/mol. Its IUPAC name is methyl 2-[(4aR,6S,7R,8S,8aR)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-6-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3,2]dioxasilin-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4aR,6S,7R,8S,8aR)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-6-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3,2]dioxasilin-6-yl]acetate
PubChem CID11239609
Molecular FormulaC40H66O7Si3
Molecular Weight743.22 g/mol
Exact Mass742.41
IUPAC Namemethyl 2-[(4aR,6S,7R,8S,8aR)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-6-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3,2]dioxasilin-6-yl]acetate
SMILESCOC(=O)C[C@]1(C)O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]2[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C40H66O7Si3/c1-36(2,3)48(15,16)47-35-34(45-49(37(4,5)6,29-23-19-17-20-24-29)30-25-21-18-22-26-30)33-31(44-40(35,13)27-32(41)42-14)28-43-50(46-33,38(7,8)9)39(10,11)12/h17-26,31,33-35H,27-28H2,1-16H3/t31-,33-,34+,35-,40+/m1/s1
InChIKeyGRYWQQZEXLCXDN-KEBILQGWSA-N
XLogP8.50
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.22
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[(4aR,6S,7R,8S,8aR)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-6-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3,2]dioxasilin-6-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4aR,6S,7R,8S,8aR)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-6-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3,2]dioxasilin-6-yl]acetate?
The IUPAC name of methyl 2-[(4aR,6S,7R,8S,8aR)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-6-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3,2]dioxasilin-6-yl]acetate (CID 11239609) is methyl 2-[(4aR,6S,7R,8S,8aR)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-6-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3,2]dioxasilin-6-yl]acetate.
What is the SMILES notation for methyl 2-[(4aR,6S,7R,8S,8aR)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-6-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3,2]dioxasilin-6-yl]acetate?
The canonical SMILES for methyl 2-[(4aR,6S,7R,8S,8aR)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-6-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3,2]dioxasilin-6-yl]acetate is COC(=O)C[C@]1(C)O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]2[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 2-[(4aR,6S,7R,8S,8aR)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-6-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3,2]dioxasilin-6-yl]acetate?
The InChIKey is GRYWQQZEXLCXDN-KEBILQGWSA-N. The full InChI is InChI=1S/C40H66O7Si3/c1-36(2,3)48(15,16)47-35-34(45-49(37(4,5)6,29-23-19-17-20-24-29)30-25-21-18-22-26-30)33-31(44-40(35,13)27-32(41)42-14)28-43-50(46-33,38(7,8)9)39(10,11)12/h17-26,31,33-35H,27-28H2,1-16H3/t31-,33-,34+,35-,40+/m1/s1.
What are the key properties of methyl 2-[(4aR,6S,7R,8S,8aR)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-6-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3,2]dioxasilin-6-yl]acetate?
methyl 2-[(4aR,6S,7R,8S,8aR)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-6-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3,2]dioxasilin-6-yl]acetate has a molecular weight of 743.22 g/mol, XLogP of 8.50, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4aR,6S,7R,8S,8aR)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-6-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3,2]dioxasilin-6-yl]acetate is sourced from PubChem (CID 11239609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).