7-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(2,2-dimethyl-1,3-dioxan-5-yl)-2-[(R)-(4-methylphenyl)sulfinyl]heptan-3-one

C53H68O6SSi2 — CID 10033652

IUPAC7-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(2,2-dimethyl-1,3-dioxan-5-yl)-2-[(R)-(4-methylphenyl)sulfinyl]heptan-3-one
SMILESCc1ccc([S@](=O)C(CC2COC(C)(C)OC2)C(=O)CCC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C53H68O6SSi2/c1-41-30-33-44(34-31-41)60(55)50(36-43-37-56-53(8,9)57-38-43)49(54)35-32-42(39-58-61(51(2,3)4,45-22-14-10-15-23-45)46-24-16-11-17-25-46)40-59-62(52(5,6)7,47-26-18-12-19-27-47)48-28-20-13-21-29-48/h10-31,33-34,42-43,50H,32,35-40H2,1-9H3/t50?,60-/m0/s1
InChIKeyJACQOXPPUBQOFP-DJAKLVFKSA-N
MW889.36 g/mol
LogP9.38
Rot. Bonds18

About 7-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(2,2-dimethyl-1,3-dioxan-5-yl)-2-[(R)-(4-methylphenyl)sulfinyl]heptan-3-one

7-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(2,2-dimethyl-1,3-dioxan-5-yl)-2-[(R)-(4-methylphenyl)sulfinyl]heptan-3-one (PubChem CID 10033652) has the molecular formula C53H68O6SSi2 and a molecular weight of 889.36 g/mol. Its IUPAC name is 7-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(2,2-dimethyl-1,3-dioxan-5-yl)-2-[(R)-(4-methylphenyl)sulfinyl]heptan-3-one.

Molecular Properties

Compound Name7-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(2,2-dimethyl-1,3-dioxan-5-yl)-2-[(R)-(4-methylphenyl)sulfinyl]heptan-3-one
PubChem CID10033652
Molecular FormulaC53H68O6SSi2
Molecular Weight889.36 g/mol
Exact Mass888.43
IUPAC Name7-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(2,2-dimethyl-1,3-dioxan-5-yl)-2-[(R)-(4-methylphenyl)sulfinyl]heptan-3-one
SMILESCc1ccc([S@](=O)C(CC2COC(C)(C)OC2)C(=O)CCC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C53H68O6SSi2/c1-41-30-33-44(34-31-41)60(55)50(36-43-37-56-53(8,9)57-38-43)49(54)35-32-42(39-58-61(51(2,3)4,45-22-14-10-15-23-45)46-24-16-11-17-25-46)40-59-62(52(5,6)7,47-26-18-12-19-27-47)48-28-20-13-21-29-48/h10-31,33-34,42-43,50H,32,35-40H2,1-9H3/t50?,60-/m0/s1
InChIKeyJACQOXPPUBQOFP-DJAKLVFKSA-N
XLogP9.38
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.36
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(2,2-dimethyl-1,3-dioxan-5-yl)-2-[(R)-(4-methylphenyl)sulfinyl]heptan-3-one with MolForge

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Related Compounds

9-[tert-butyl(diphenyl)silyl]oxy-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-2-(hydroxymethyl)-4-[(R)-(4-methylphenyl)sulfinyl]nonan-5-one
CID 10373357
6-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(R)-(4-methylphenyl)sulfinyl]hexan-2-one
CID 10462841
tert-butyl-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(7R)-7-[(R)-(4-methylphenyl)sulfinyl]-2,6-dioxabicyclo[2.2.2]octan-1-yl]butoxy]-diphenylsilane
CID 10056299
tert-butyl-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(7S)-7-[(R)-(4-methylphenyl)sulfinyl]-2,6-dioxabicyclo[2.2.2]octan-1-yl]butoxy]-diphenylsilane
CID 10079186

Frequently Asked Questions

What is the IUPAC name of 7-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(2,2-dimethyl-1,3-dioxan-5-yl)-2-[(R)-(4-methylphenyl)sulfinyl]heptan-3-one?
The IUPAC name of 7-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(2,2-dimethyl-1,3-dioxan-5-yl)-2-[(R)-(4-methylphenyl)sulfinyl]heptan-3-one (CID 10033652) is 7-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(2,2-dimethyl-1,3-dioxan-5-yl)-2-[(R)-(4-methylphenyl)sulfinyl]heptan-3-one.
What is the SMILES notation for 7-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(2,2-dimethyl-1,3-dioxan-5-yl)-2-[(R)-(4-methylphenyl)sulfinyl]heptan-3-one?
The canonical SMILES for 7-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(2,2-dimethyl-1,3-dioxan-5-yl)-2-[(R)-(4-methylphenyl)sulfinyl]heptan-3-one is Cc1ccc([S@](=O)C(CC2COC(C)(C)OC2)C(=O)CCC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of 7-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(2,2-dimethyl-1,3-dioxan-5-yl)-2-[(R)-(4-methylphenyl)sulfinyl]heptan-3-one?
The InChIKey is JACQOXPPUBQOFP-DJAKLVFKSA-N. The full InChI is InChI=1S/C53H68O6SSi2/c1-41-30-33-44(34-31-41)60(55)50(36-43-37-56-53(8,9)57-38-43)49(54)35-32-42(39-58-61(51(2,3)4,45-22-14-10-15-23-45)46-24-16-11-17-25-46)40-59-62(52(5,6)7,47-26-18-12-19-27-47)48-28-20-13-21-29-48/h10-31,33-34,42-43,50H,32,35-40H2,1-9H3/t50?,60-/m0/s1.
What are the key properties of 7-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(2,2-dimethyl-1,3-dioxan-5-yl)-2-[(R)-(4-methylphenyl)sulfinyl]heptan-3-one?
7-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(2,2-dimethyl-1,3-dioxan-5-yl)-2-[(R)-(4-methylphenyl)sulfinyl]heptan-3-one has a molecular weight of 889.36 g/mol, XLogP of 9.38, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(2,2-dimethyl-1,3-dioxan-5-yl)-2-[(R)-(4-methylphenyl)sulfinyl]heptan-3-one is sourced from PubChem (CID 10033652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).