[(2R,3R,4S,5R,6S)-3-[[(2R,4aR,6R,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy-(2,3-dimethylbutan-2-yl)-dimethylsilane

C57H72O10SSi — CID 10629770

IUPAC[(2R,3R,4S,5R,6S)-3-[[(2R,4aR,6R,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy-(2,3-dimethylbutan-2-yl)-dimethylsilane
SMILESCCS[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C(C)C)[C@@H](O[C@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C57H72O10SSi/c1-8-68-56-53(61-37-44-30-20-12-21-31-44)51(59-35-42-26-16-10-17-27-42)49(47(65-56)39-63-69(6,7)57(4,5)40(2)3)67-55-52(60-36-43-28-18-11-19-29-43)50(58-34-41-24-14-9-15-25-41)48-46(64-55)38-62-54(66-48)45-32-22-13-23-33-45/h9-33,40,46-56H,8,34-39H2,1-7H3/t46-,47-,48-,49-,50+,51+,52-,53-,54-,55-,56+/m1/s1
InChIKeyYTSHCCSIBNNXIG-ZKBJWSFUSA-N
MW977.35 g/mol
LogP11.69
Rot. Bonds22

About [(2R,3R,4S,5R,6S)-3-[[(2R,4aR,6R,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy-(2,3-dimethylbutan-2-yl)-dimethylsilane

[(2R,3R,4S,5R,6S)-3-[[(2R,4aR,6R,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy-(2,3-dimethylbutan-2-yl)-dimethylsilane (PubChem CID 10629770) has the molecular formula C57H72O10SSi and a molecular weight of 977.35 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3-[[(2R,4aR,6R,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy-(2,3-dimethylbutan-2-yl)-dimethylsilane.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3-[[(2R,4aR,6R,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy-(2,3-dimethylbutan-2-yl)-dimethylsilane
PubChem CID10629770
Molecular FormulaC57H72O10SSi
Molecular Weight977.35 g/mol
Exact Mass976.46
IUPAC Name[(2R,3R,4S,5R,6S)-3-[[(2R,4aR,6R,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy-(2,3-dimethylbutan-2-yl)-dimethylsilane
SMILESCCS[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C(C)C)[C@@H](O[C@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C57H72O10SSi/c1-8-68-56-53(61-37-44-30-20-12-21-31-44)51(59-35-42-26-16-10-17-27-42)49(47(65-56)39-63-69(6,7)57(4,5)40(2)3)67-55-52(60-36-43-28-18-11-19-29-43)50(58-34-41-24-14-9-15-25-41)48-46(64-55)38-62-54(66-48)45-32-22-13-23-33-45/h9-33,40,46-56H,8,34-39H2,1-7H3/t46-,47-,48-,49-,50+,51+,52-,53-,54-,55-,56+/m1/s1
InChIKeyYTSHCCSIBNNXIG-ZKBJWSFUSA-N
XLogP11.69
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.35
LogP ≤ 511.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-3-[[(2R,4aR,6R,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy-(2,3-dimethylbutan-2-yl)-dimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3-[[(2R,4aR,6R,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy-(2,3-dimethylbutan-2-yl)-dimethylsilane?
The IUPAC name of [(2R,3R,4S,5R,6S)-3-[[(2R,4aR,6R,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy-(2,3-dimethylbutan-2-yl)-dimethylsilane (CID 10629770) is [(2R,3R,4S,5R,6S)-3-[[(2R,4aR,6R,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy-(2,3-dimethylbutan-2-yl)-dimethylsilane.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3-[[(2R,4aR,6R,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy-(2,3-dimethylbutan-2-yl)-dimethylsilane?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3-[[(2R,4aR,6R,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy-(2,3-dimethylbutan-2-yl)-dimethylsilane is CCS[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C(C)C)[C@@H](O[C@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3-[[(2R,4aR,6R,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy-(2,3-dimethylbutan-2-yl)-dimethylsilane?
The InChIKey is YTSHCCSIBNNXIG-ZKBJWSFUSA-N. The full InChI is InChI=1S/C57H72O10SSi/c1-8-68-56-53(61-37-44-30-20-12-21-31-44)51(59-35-42-26-16-10-17-27-42)49(47(65-56)39-63-69(6,7)57(4,5)40(2)3)67-55-52(60-36-43-28-18-11-19-29-43)50(58-34-41-24-14-9-15-25-41)48-46(64-55)38-62-54(66-48)45-32-22-13-23-33-45/h9-33,40,46-56H,8,34-39H2,1-7H3/t46-,47-,48-,49-,50+,51+,52-,53-,54-,55-,56+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3-[[(2R,4aR,6R,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy-(2,3-dimethylbutan-2-yl)-dimethylsilane?
[(2R,3R,4S,5R,6S)-3-[[(2R,4aR,6R,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy-(2,3-dimethylbutan-2-yl)-dimethylsilane has a molecular weight of 977.35 g/mol, XLogP of 11.69, 22 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3-[[(2R,4aR,6R,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy-(2,3-dimethylbutan-2-yl)-dimethylsilane is sourced from PubChem (CID 10629770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).