[(3aR,4R,5S,6aS)-4-[(2-methylpropan-2-yl)oxy]-2,2-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxathiol-5-yl]methoxy-tert-butyl-diphenylsilane

C26H36O6SSi — CID 53253959

IUPAC[(3aR,4R,5S,6aS)-4-[(2-methylpropan-2-yl)oxy]-2,2-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxathiol-5-yl]methoxy-tert-butyl-diphenylsilane
SMILESCC(C)(C)O[C@@H]1[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H]2OS(=O)(=O)O[C@H]12
InChIInChI=1S/C26H36O6SSi/c1-25(2,3)30-23-19(17-22-24(23)32-33(27,28)31-22)18-29-34(26(4,5)6,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,19,22-24H,17-18H2,1-6H3/t19-,22-,23+,24-/m0/s1
InChIKeyUTFHOPVJAFTXDM-LSUHJGNXSA-N
MW504.72 g/mol
LogP3.80
Rot. Bonds6

About [(3aR,4R,5S,6aS)-4-[(2-methylpropan-2-yl)oxy]-2,2-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxathiol-5-yl]methoxy-tert-butyl-diphenylsilane

[(3aR,4R,5S,6aS)-4-[(2-methylpropan-2-yl)oxy]-2,2-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxathiol-5-yl]methoxy-tert-butyl-diphenylsilane (PubChem CID 53253959) has the molecular formula C26H36O6SSi and a molecular weight of 504.72 g/mol. Its IUPAC name is [(3aR,4R,5S,6aS)-4-[(2-methylpropan-2-yl)oxy]-2,2-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxathiol-5-yl]methoxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[(3aR,4R,5S,6aS)-4-[(2-methylpropan-2-yl)oxy]-2,2-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxathiol-5-yl]methoxy-tert-butyl-diphenylsilane
PubChem CID53253959
Molecular FormulaC26H36O6SSi
Molecular Weight504.72 g/mol
Exact Mass504.20
IUPAC Name[(3aR,4R,5S,6aS)-4-[(2-methylpropan-2-yl)oxy]-2,2-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxathiol-5-yl]methoxy-tert-butyl-diphenylsilane
SMILESCC(C)(C)O[C@@H]1[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H]2OS(=O)(=O)O[C@H]12
InChIInChI=1S/C26H36O6SSi/c1-25(2,3)30-23-19(17-22-24(23)32-33(27,28)31-22)18-29-34(26(4,5)6,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,19,22-24H,17-18H2,1-6H3/t19-,22-,23+,24-/m0/s1
InChIKeyUTFHOPVJAFTXDM-LSUHJGNXSA-N
XLogP3.80
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.72
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aR,4R,5S,6aS)-4-[(2-methylpropan-2-yl)oxy]-2,2-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxathiol-5-yl]methoxy-tert-butyl-diphenylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5S,6aS)-4-[(2-methylpropan-2-yl)oxy]-2,2-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxathiol-5-yl]methoxy-tert-butyl-diphenylsilane?
The IUPAC name of [(3aR,4R,5S,6aS)-4-[(2-methylpropan-2-yl)oxy]-2,2-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxathiol-5-yl]methoxy-tert-butyl-diphenylsilane (CID 53253959) is [(3aR,4R,5S,6aS)-4-[(2-methylpropan-2-yl)oxy]-2,2-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxathiol-5-yl]methoxy-tert-butyl-diphenylsilane.
What is the SMILES notation for [(3aR,4R,5S,6aS)-4-[(2-methylpropan-2-yl)oxy]-2,2-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxathiol-5-yl]methoxy-tert-butyl-diphenylsilane?
The canonical SMILES for [(3aR,4R,5S,6aS)-4-[(2-methylpropan-2-yl)oxy]-2,2-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxathiol-5-yl]methoxy-tert-butyl-diphenylsilane is CC(C)(C)O[C@@H]1[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H]2OS(=O)(=O)O[C@H]12.
What is the InChIKey of [(3aR,4R,5S,6aS)-4-[(2-methylpropan-2-yl)oxy]-2,2-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxathiol-5-yl]methoxy-tert-butyl-diphenylsilane?
The InChIKey is UTFHOPVJAFTXDM-LSUHJGNXSA-N. The full InChI is InChI=1S/C26H36O6SSi/c1-25(2,3)30-23-19(17-22-24(23)32-33(27,28)31-22)18-29-34(26(4,5)6,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,19,22-24H,17-18H2,1-6H3/t19-,22-,23+,24-/m0/s1.
What are the key properties of [(3aR,4R,5S,6aS)-4-[(2-methylpropan-2-yl)oxy]-2,2-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxathiol-5-yl]methoxy-tert-butyl-diphenylsilane?
[(3aR,4R,5S,6aS)-4-[(2-methylpropan-2-yl)oxy]-2,2-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxathiol-5-yl]methoxy-tert-butyl-diphenylsilane has a molecular weight of 504.72 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,5S,6aS)-4-[(2-methylpropan-2-yl)oxy]-2,2-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxathiol-5-yl]methoxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 53253959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).