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

C32H38O6SSi — CID 11365233

IUPAC[(2R,4aR,6S,7R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@H](Sc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12
InChIInChI=1S/C32H38O6SSi/c1-32(2,3)40(4,5)38-27-26-25(21-34-30(37-26)23-17-11-7-12-18-23)35-31(39-24-19-13-8-14-20-24)28(27)36-29(33)22-15-9-6-10-16-22/h6-20,25-28,30-31H,21H2,1-5H3/t25-,26-,27+,28-,30-,31+/m1/s1
InChIKeyVOTYGDXECYRZIF-BAZFVZDQSA-N
MW578.80 g/mol
LogP7.23
Rot. Bonds7

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

[(2R,4aR,6S,7R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (PubChem CID 11365233) has the molecular formula C32H38O6SSi and a molecular weight of 578.80 g/mol. Its IUPAC name is [(2R,4aR,6S,7R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate.

Molecular Properties

Compound Name[(2R,4aR,6S,7R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
PubChem CID11365233
Molecular FormulaC32H38O6SSi
Molecular Weight578.80 g/mol
Exact Mass578.22
IUPAC Name[(2R,4aR,6S,7R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@H](Sc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12
InChIInChI=1S/C32H38O6SSi/c1-32(2,3)40(4,5)38-27-26-25(21-34-30(37-26)23-17-11-7-12-18-23)35-31(39-24-19-13-8-14-20-24)28(27)36-29(33)22-15-9-6-10-16-22/h6-20,25-28,30-31H,21H2,1-5H3/t25-,26-,27+,28-,30-,31+/m1/s1
InChIKeyVOTYGDXECYRZIF-BAZFVZDQSA-N
XLogP7.23
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.80
LogP ≤ 57.23
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)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,6S,7R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?
The IUPAC name of [(2R,4aR,6S,7R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (CID 11365233) is [(2R,4aR,6S,7R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate.
What is the SMILES notation for [(2R,4aR,6S,7R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?
The canonical SMILES for [(2R,4aR,6S,7R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@H](Sc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12.
What is the InChIKey of [(2R,4aR,6S,7R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?
The InChIKey is VOTYGDXECYRZIF-BAZFVZDQSA-N. The full InChI is InChI=1S/C32H38O6SSi/c1-32(2,3)40(4,5)38-27-26-25(21-34-30(37-26)23-17-11-7-12-18-23)35-31(39-24-19-13-8-14-20-24)28(27)36-29(33)22-15-9-6-10-16-22/h6-20,25-28,30-31H,21H2,1-5H3/t25-,26-,27+,28-,30-,31+/m1/s1.
What are the key properties of [(2R,4aR,6S,7R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?
[(2R,4aR,6S,7R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate has a molecular weight of 578.80 g/mol, XLogP of 7.23, 7 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)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is sourced from PubChem (CID 11365233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).