[(3R)-6-[4-[tert-butyl(diphenyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]butyl]-5-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydro-2H-pyran-3-yl]methyl 2,2,2-trifluoroacetate

C52H61F3O6SSi2 — CID 10463533

IUPAC[(3R)-6-[4-[tert-butyl(diphenyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]butyl]-5-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydro-2H-pyran-3-yl]methyl 2,2,2-trifluoroacetate
SMILESCc1ccc([S@](=O)C2=C(CCC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC[C@H](COC(=O)C(F)(F)F)C2)cc1
InChIInChI=1S/C52H61F3O6SSi2/c1-39-28-31-42(32-29-39)62(57)48-34-41(36-59-49(56)52(53,54)55)35-58-47(48)33-30-40(37-60-63(50(2,3)4,43-20-12-8-13-21-43)44-22-14-9-15-23-44)38-61-64(51(5,6)7,45-24-16-10-17-25-45)46-26-18-11-19-27-46/h8-29,31-32,40-41H,30,33-38H2,1-7H3/t41-,62+/m1/s1
InChIKeyVTIYGKJXGFAGCX-ZSATUMBQSA-N
MW927.29 g/mol
LogP10.01
Rot. Bonds17

About [(3R)-6-[4-[tert-butyl(diphenyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]butyl]-5-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydro-2H-pyran-3-yl]methyl 2,2,2-trifluoroacetate

[(3R)-6-[4-[tert-butyl(diphenyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]butyl]-5-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydro-2H-pyran-3-yl]methyl 2,2,2-trifluoroacetate (PubChem CID 10463533) has the molecular formula C52H61F3O6SSi2 and a molecular weight of 927.29 g/mol. Its IUPAC name is [(3R)-6-[4-[tert-butyl(diphenyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]butyl]-5-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydro-2H-pyran-3-yl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3R)-6-[4-[tert-butyl(diphenyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]butyl]-5-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydro-2H-pyran-3-yl]methyl 2,2,2-trifluoroacetate
PubChem CID10463533
Molecular FormulaC52H61F3O6SSi2
Molecular Weight927.29 g/mol
Exact Mass926.37
IUPAC Name[(3R)-6-[4-[tert-butyl(diphenyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]butyl]-5-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydro-2H-pyran-3-yl]methyl 2,2,2-trifluoroacetate
SMILESCc1ccc([S@](=O)C2=C(CCC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC[C@H](COC(=O)C(F)(F)F)C2)cc1
InChIInChI=1S/C52H61F3O6SSi2/c1-39-28-31-42(32-29-39)62(57)48-34-41(36-59-49(56)52(53,54)55)35-58-47(48)33-30-40(37-60-63(50(2,3)4,43-20-12-8-13-21-43)44-22-14-9-15-23-44)38-61-64(51(5,6)7,45-24-16-10-17-25-45)46-26-18-11-19-27-46/h8-29,31-32,40-41H,30,33-38H2,1-7H3/t41-,62+/m1/s1
InChIKeyVTIYGKJXGFAGCX-ZSATUMBQSA-N
XLogP10.01
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.29
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3R)-6-[4-[tert-butyl(diphenyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]butyl]-5-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydro-2H-pyran-3-yl]methyl 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-6-[4-[tert-butyl(diphenyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]butyl]-5-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydro-2H-pyran-3-yl]methyl 2,2,2-trifluoroacetate?
The IUPAC name of [(3R)-6-[4-[tert-butyl(diphenyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]butyl]-5-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydro-2H-pyran-3-yl]methyl 2,2,2-trifluoroacetate (CID 10463533) is [(3R)-6-[4-[tert-butyl(diphenyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]butyl]-5-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydro-2H-pyran-3-yl]methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for [(3R)-6-[4-[tert-butyl(diphenyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]butyl]-5-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydro-2H-pyran-3-yl]methyl 2,2,2-trifluoroacetate?
The canonical SMILES for [(3R)-6-[4-[tert-butyl(diphenyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]butyl]-5-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydro-2H-pyran-3-yl]methyl 2,2,2-trifluoroacetate is Cc1ccc([S@](=O)C2=C(CCC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC[C@H](COC(=O)C(F)(F)F)C2)cc1.
What is the InChIKey of [(3R)-6-[4-[tert-butyl(diphenyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]butyl]-5-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydro-2H-pyran-3-yl]methyl 2,2,2-trifluoroacetate?
The InChIKey is VTIYGKJXGFAGCX-ZSATUMBQSA-N. The full InChI is InChI=1S/C52H61F3O6SSi2/c1-39-28-31-42(32-29-39)62(57)48-34-41(36-59-49(56)52(53,54)55)35-58-47(48)33-30-40(37-60-63(50(2,3)4,43-20-12-8-13-21-43)44-22-14-9-15-23-44)38-61-64(51(5,6)7,45-24-16-10-17-25-45)46-26-18-11-19-27-46/h8-29,31-32,40-41H,30,33-38H2,1-7H3/t41-,62+/m1/s1.
What are the key properties of [(3R)-6-[4-[tert-butyl(diphenyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]butyl]-5-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydro-2H-pyran-3-yl]methyl 2,2,2-trifluoroacetate?
[(3R)-6-[4-[tert-butyl(diphenyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]butyl]-5-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydro-2H-pyran-3-yl]methyl 2,2,2-trifluoroacetate has a molecular weight of 927.29 g/mol, XLogP of 10.01, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-6-[4-[tert-butyl(diphenyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]butyl]-5-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydro-2H-pyran-3-yl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 10463533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).