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

C57H68O5SSi2 — CID 10056648

IUPACtert-butyl-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(3R)-5-[(S)-(4-methylphenyl)sulfinyl]-3-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]butoxy]-diphenylsilane
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](COCc3ccccc3)C2)cc1
InChIInChI=1S/C57H68O5SSi2/c1-45-33-36-49(37-34-45)63(58)55-39-48(41-59-40-46-23-13-8-14-24-46)42-60-54(55)38-35-47(43-61-64(56(2,3)4,50-25-15-9-16-26-50)51-27-17-10-18-28-51)44-62-65(57(5,6)7,52-29-19-11-20-30-52)53-31-21-12-22-32-53/h8-34,36-37,47-48H,35,38-44H2,1-7H3/t48-,63+/m1/s1
InChIKeyVZGKAGXBQUVDCH-SSSWBSSPSA-N
MW921.40 g/mol
LogP11.12
Rot. Bonds19

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

tert-butyl-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(3R)-5-[(S)-(4-methylphenyl)sulfinyl]-3-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]butoxy]-diphenylsilane (PubChem CID 10056648) has the molecular formula C57H68O5SSi2 and a molecular weight of 921.40 g/mol. Its IUPAC name is tert-butyl-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(3R)-5-[(S)-(4-methylphenyl)sulfinyl]-3-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]butoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(3R)-5-[(S)-(4-methylphenyl)sulfinyl]-3-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]butoxy]-diphenylsilane
PubChem CID10056648
Molecular FormulaC57H68O5SSi2
Molecular Weight921.40 g/mol
Exact Mass920.43
IUPAC Nametert-butyl-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(3R)-5-[(S)-(4-methylphenyl)sulfinyl]-3-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]butoxy]-diphenylsilane
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](COCc3ccccc3)C2)cc1
InChIInChI=1S/C57H68O5SSi2/c1-45-33-36-49(37-34-45)63(58)55-39-48(41-59-40-46-23-13-8-14-24-46)42-60-54(55)38-35-47(43-61-64(56(2,3)4,50-25-15-9-16-26-50)51-27-17-10-18-28-51)44-62-65(57(5,6)7,52-29-19-11-20-30-52)53-31-21-12-22-32-53/h8-34,36-37,47-48H,35,38-44H2,1-7H3/t48-,63+/m1/s1
InChIKeyVZGKAGXBQUVDCH-SSSWBSSPSA-N
XLogP11.12
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.40
LogP ≤ 511.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(3R)-5-[(S)-(4-methylphenyl)sulfinyl]-3-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]butoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(3R)-5-[(S)-(4-methylphenyl)sulfinyl]-3-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]butoxy]-diphenylsilane (CID 10056648) is tert-butyl-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(3R)-5-[(S)-(4-methylphenyl)sulfinyl]-3-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]butoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(3R)-5-[(S)-(4-methylphenyl)sulfinyl]-3-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]butoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(3R)-5-[(S)-(4-methylphenyl)sulfinyl]-3-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]butoxy]-diphenylsilane 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](COCc3ccccc3)C2)cc1.
What is the InChIKey of tert-butyl-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(3R)-5-[(S)-(4-methylphenyl)sulfinyl]-3-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]butoxy]-diphenylsilane?
The InChIKey is VZGKAGXBQUVDCH-SSSWBSSPSA-N. The full InChI is InChI=1S/C57H68O5SSi2/c1-45-33-36-49(37-34-45)63(58)55-39-48(41-59-40-46-23-13-8-14-24-46)42-60-54(55)38-35-47(43-61-64(56(2,3)4,50-25-15-9-16-26-50)51-27-17-10-18-28-51)44-62-65(57(5,6)7,52-29-19-11-20-30-52)53-31-21-12-22-32-53/h8-34,36-37,47-48H,35,38-44H2,1-7H3/t48-,63+/m1/s1.
What are the key properties of tert-butyl-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(3R)-5-[(S)-(4-methylphenyl)sulfinyl]-3-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]butoxy]-diphenylsilane?
tert-butyl-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(3R)-5-[(S)-(4-methylphenyl)sulfinyl]-3-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]butoxy]-diphenylsilane has a molecular weight of 921.40 g/mol, XLogP of 11.12, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(3R)-5-[(S)-(4-methylphenyl)sulfinyl]-3-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]butoxy]-diphenylsilane is sourced from PubChem (CID 10056648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).