[(3aS,4R,6S,7R,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol

C31H38O5SSi — CID 10602757

IUPAC[(3aS,4R,6S,7R,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](CO)O[C@@H](Sc1ccccc1)[C@@H]2O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H38O5SSi/c1-30(2,3)38(23-17-11-7-12-18-23,24-19-13-8-14-20-24)36-28-27-26(34-31(4,5)35-27)25(21-32)33-29(28)37-22-15-9-6-10-16-22/h6-20,25-29,32H,21H2,1-5H3/t25-,26+,27+,28-,29+/m1/s1
InChIKeyWELODGFNYGCHSE-LLQHYSMESA-N
MW550.79 g/mol
LogP4.96
Rot. Bonds7

About [(3aS,4R,6S,7R,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol

[(3aS,4R,6S,7R,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol (PubChem CID 10602757) has the molecular formula C31H38O5SSi and a molecular weight of 550.79 g/mol. Its IUPAC name is [(3aS,4R,6S,7R,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol.

Molecular Properties

Compound Name[(3aS,4R,6S,7R,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
PubChem CID10602757
Molecular FormulaC31H38O5SSi
Molecular Weight550.79 g/mol
Exact Mass550.22
IUPAC Name[(3aS,4R,6S,7R,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](CO)O[C@@H](Sc1ccccc1)[C@@H]2O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H38O5SSi/c1-30(2,3)38(23-17-11-7-12-18-23,24-19-13-8-14-20-24)36-28-27-26(34-31(4,5)35-27)25(21-32)33-29(28)37-22-15-9-6-10-16-22/h6-20,25-29,32H,21H2,1-5H3/t25-,26+,27+,28-,29+/m1/s1
InChIKeyWELODGFNYGCHSE-LLQHYSMESA-N
XLogP4.96
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.79
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aS,4R,6S,7R,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6S,7R,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol?
The IUPAC name of [(3aS,4R,6S,7R,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol (CID 10602757) is [(3aS,4R,6S,7R,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol.
What is the SMILES notation for [(3aS,4R,6S,7R,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol?
The canonical SMILES for [(3aS,4R,6S,7R,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol is CC1(C)O[C@H]2[C@@H](O1)[C@@H](CO)O[C@@H](Sc1ccccc1)[C@@H]2O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(3aS,4R,6S,7R,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol?
The InChIKey is WELODGFNYGCHSE-LLQHYSMESA-N. The full InChI is InChI=1S/C31H38O5SSi/c1-30(2,3)38(23-17-11-7-12-18-23,24-19-13-8-14-20-24)36-28-27-26(34-31(4,5)35-27)25(21-32)33-29(28)37-22-15-9-6-10-16-22/h6-20,25-29,32H,21H2,1-5H3/t25-,26+,27+,28-,29+/m1/s1.
What are the key properties of [(3aS,4R,6S,7R,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol?
[(3aS,4R,6S,7R,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol has a molecular weight of 550.79 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6S,7R,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol is sourced from PubChem (CID 10602757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).