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

C37H46O8SSi — CID 45273853

IUPAC[(4aR,6S,7R,8S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-7-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] prop-2-enyl carbonate
SMILESC=CCOC(=O)O[C@@H]1[C@@H](O[C@H](CSc2ccccc2)c2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)O[C@@H]2COC(c3ccccc3)O[C@@H]12
InChIInChI=1S/C37H46O8SSi/c1-7-23-39-36(38)44-32-31-29(24-40-34(43-31)27-19-13-9-14-20-27)42-35(45-47(5,6)37(2,3)4)33(32)41-30(26-17-11-8-12-18-26)25-46-28-21-15-10-16-22-28/h7-22,29-35H,1,23-25H2,2-6H3/t29-,30-,31-,32+,33-,34?,35+/m1/s1
InChIKeyVVQHCAVDALINAW-ILBLFFQRSA-N
MW678.92 g/mol
LogP8.47
Rot. Bonds12

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

[(4aR,6S,7R,8S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-7-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] prop-2-enyl carbonate (PubChem CID 45273853) has the molecular formula C37H46O8SSi and a molecular weight of 678.92 g/mol. Its IUPAC name is [(4aR,6S,7R,8S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-7-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] prop-2-enyl carbonate.

Molecular Properties

Compound Name[(4aR,6S,7R,8S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-7-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] prop-2-enyl carbonate
PubChem CID45273853
Molecular FormulaC37H46O8SSi
Molecular Weight678.92 g/mol
Exact Mass678.27
IUPAC Name[(4aR,6S,7R,8S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-7-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] prop-2-enyl carbonate
SMILESC=CCOC(=O)O[C@@H]1[C@@H](O[C@H](CSc2ccccc2)c2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)O[C@@H]2COC(c3ccccc3)O[C@@H]12
InChIInChI=1S/C37H46O8SSi/c1-7-23-39-36(38)44-32-31-29(24-40-34(43-31)27-19-13-9-14-20-27)42-35(45-47(5,6)37(2,3)4)33(32)41-30(26-17-11-8-12-18-26)25-46-28-21-15-10-16-22-28/h7-22,29-35H,1,23-25H2,2-6H3/t29-,30-,31-,32+,33-,34?,35+/m1/s1
InChIKeyVVQHCAVDALINAW-ILBLFFQRSA-N
XLogP8.47
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.92
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

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Phenyl bzac4Glu
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[(6R,8aS)-8-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 126713895
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CID 135035711
(4aR,6R,7S,8S,8aR)-8-fluoro-2-phenyl-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 90401995
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CID 90443541
8-Fluoro-2-phenyl-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 123895236
(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-8-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 10510047
2-Phenyl-6-(p-tolylsulfanyl)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-7,8-diyl diacetate
CID 10527862

Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,7R,8S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-7-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] prop-2-enyl carbonate?
The IUPAC name of [(4aR,6S,7R,8S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-7-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] prop-2-enyl carbonate (CID 45273853) is [(4aR,6S,7R,8S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-7-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] prop-2-enyl carbonate.
What is the SMILES notation for [(4aR,6S,7R,8S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-7-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] prop-2-enyl carbonate?
The canonical SMILES for [(4aR,6S,7R,8S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-7-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] prop-2-enyl carbonate is C=CCOC(=O)O[C@@H]1[C@@H](O[C@H](CSc2ccccc2)c2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)O[C@@H]2COC(c3ccccc3)O[C@@H]12.
What is the InChIKey of [(4aR,6S,7R,8S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-7-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] prop-2-enyl carbonate?
The InChIKey is VVQHCAVDALINAW-ILBLFFQRSA-N. The full InChI is InChI=1S/C37H46O8SSi/c1-7-23-39-36(38)44-32-31-29(24-40-34(43-31)27-19-13-9-14-20-27)42-35(45-47(5,6)37(2,3)4)33(32)41-30(26-17-11-8-12-18-26)25-46-28-21-15-10-16-22-28/h7-22,29-35H,1,23-25H2,2-6H3/t29-,30-,31-,32+,33-,34?,35+/m1/s1.
What are the key properties of [(4aR,6S,7R,8S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-7-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] prop-2-enyl carbonate?
[(4aR,6S,7R,8S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-7-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] prop-2-enyl carbonate has a molecular weight of 678.92 g/mol, XLogP of 8.47, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6S,7R,8S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-7-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] prop-2-enyl carbonate is sourced from PubChem (CID 45273853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).