9-[tert-butyl(diphenyl)silyl]oxy-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-2-(hydroxymethyl)-4-[(R)-(4-methylphenyl)sulfinyl]nonan-5-one

C50H64O6SSi2 — CID 10373357

IUPAC9-[tert-butyl(diphenyl)silyl]oxy-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-2-(hydroxymethyl)-4-[(R)-(4-methylphenyl)sulfinyl]nonan-5-one
SMILESCc1ccc([S@](=O)C(CC(CO)CO)C(=O)CCC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C50H64O6SSi2/c1-39-28-31-42(32-29-39)57(54)48(34-41(35-51)36-52)47(53)33-30-40(37-55-58(49(2,3)4,43-20-12-8-13-21-43)44-22-14-9-15-23-44)38-56-59(50(5,6)7,45-24-16-10-17-25-45)46-26-18-11-19-27-46/h8-29,31-32,40-41,48,51-52H,30,33-38H2,1-7H3/t48?,57-/m0/s1
InChIKeyQXRNUDYURCRVOR-OKVSTBQDSA-N
MW849.30 g/mol
LogP7.58
Rot. Bonds20

About 9-[tert-butyl(diphenyl)silyl]oxy-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-2-(hydroxymethyl)-4-[(R)-(4-methylphenyl)sulfinyl]nonan-5-one

9-[tert-butyl(diphenyl)silyl]oxy-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-2-(hydroxymethyl)-4-[(R)-(4-methylphenyl)sulfinyl]nonan-5-one (PubChem CID 10373357) has the molecular formula C50H64O6SSi2 and a molecular weight of 849.30 g/mol. Its IUPAC name is 9-[tert-butyl(diphenyl)silyl]oxy-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-2-(hydroxymethyl)-4-[(R)-(4-methylphenyl)sulfinyl]nonan-5-one.

Molecular Properties

Compound Name9-[tert-butyl(diphenyl)silyl]oxy-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-2-(hydroxymethyl)-4-[(R)-(4-methylphenyl)sulfinyl]nonan-5-one
PubChem CID10373357
Molecular FormulaC50H64O6SSi2
Molecular Weight849.30 g/mol
Exact Mass848.40
IUPAC Name9-[tert-butyl(diphenyl)silyl]oxy-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-2-(hydroxymethyl)-4-[(R)-(4-methylphenyl)sulfinyl]nonan-5-one
SMILESCc1ccc([S@](=O)C(CC(CO)CO)C(=O)CCC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C50H64O6SSi2/c1-39-28-31-42(32-29-39)57(54)48(34-41(35-51)36-52)47(53)33-30-40(37-55-58(49(2,3)4,43-20-12-8-13-21-43)44-22-14-9-15-23-44)38-56-59(50(5,6)7,45-24-16-10-17-25-45)46-26-18-11-19-27-46/h8-29,31-32,40-41,48,51-52H,30,33-38H2,1-7H3/t48?,57-/m0/s1
InChIKeyQXRNUDYURCRVOR-OKVSTBQDSA-N
XLogP7.58
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.30
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4R)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylhexane-2,4-diol
CID 139091735
6-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(R)-(4-methylphenyl)sulfinyl]hexan-2-one
CID 10462841
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
6-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(R)-(4-methylphenyl)sulfinyl]hexan-2-ol
CID 10395369
7-[tert-butyl(diphenyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-one
CID 10413883

Frequently Asked Questions

What is the IUPAC name of 9-[tert-butyl(diphenyl)silyl]oxy-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-2-(hydroxymethyl)-4-[(R)-(4-methylphenyl)sulfinyl]nonan-5-one?
The IUPAC name of 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) is 9-[tert-butyl(diphenyl)silyl]oxy-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-2-(hydroxymethyl)-4-[(R)-(4-methylphenyl)sulfinyl]nonan-5-one.
What is the SMILES notation for 9-[tert-butyl(diphenyl)silyl]oxy-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-2-(hydroxymethyl)-4-[(R)-(4-methylphenyl)sulfinyl]nonan-5-one?
The canonical SMILES for 9-[tert-butyl(diphenyl)silyl]oxy-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-2-(hydroxymethyl)-4-[(R)-(4-methylphenyl)sulfinyl]nonan-5-one is Cc1ccc([S@](=O)C(CC(CO)CO)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 9-[tert-butyl(diphenyl)silyl]oxy-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-2-(hydroxymethyl)-4-[(R)-(4-methylphenyl)sulfinyl]nonan-5-one?
The InChIKey is QXRNUDYURCRVOR-OKVSTBQDSA-N. The full InChI is InChI=1S/C50H64O6SSi2/c1-39-28-31-42(32-29-39)57(54)48(34-41(35-51)36-52)47(53)33-30-40(37-55-58(49(2,3)4,43-20-12-8-13-21-43)44-22-14-9-15-23-44)38-56-59(50(5,6)7,45-24-16-10-17-25-45)46-26-18-11-19-27-46/h8-29,31-32,40-41,48,51-52H,30,33-38H2,1-7H3/t48?,57-/m0/s1.
What are the key properties of 9-[tert-butyl(diphenyl)silyl]oxy-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-2-(hydroxymethyl)-4-[(R)-(4-methylphenyl)sulfinyl]nonan-5-one?
9-[tert-butyl(diphenyl)silyl]oxy-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-2-(hydroxymethyl)-4-[(R)-(4-methylphenyl)sulfinyl]nonan-5-one has a molecular weight of 849.30 g/mol, XLogP of 7.58, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[tert-butyl(diphenyl)silyl]oxy-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-2-(hydroxymethyl)-4-[(R)-(4-methylphenyl)sulfinyl]nonan-5-one is sourced from PubChem (CID 10373357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).