(3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]decan-2-one

C37H52O6SSi — CID 10963333

IUPAC(3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]decan-2-one
SMILESCOCCOCO[C@@H](CCCCC[C@@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)C[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C37H52O6SSi/c1-30-22-24-32(25-23-30)44(39)28-35(38)36(42-29-41-27-26-40-6)21-15-7-10-16-31(2)43-45(37(3,4)5,33-17-11-8-12-18-33)34-19-13-9-14-20-34/h8-9,11-14,17-20,22-25,31,36H,7,10,15-16,21,26-29H2,1-6H3/t31-,36+,44-/m1/s1
InChIKeyLIGLLBYYMJLENG-XMSGFMMBSA-N
MW652.97 g/mol
LogP6.59
Rot. Bonds20

About (3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]decan-2-one

(3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]decan-2-one (PubChem CID 10963333) has the molecular formula C37H52O6SSi and a molecular weight of 652.97 g/mol. Its IUPAC name is (3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]decan-2-one.

Molecular Properties

Compound Name(3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]decan-2-one
PubChem CID10963333
Molecular FormulaC37H52O6SSi
Molecular Weight652.97 g/mol
Exact Mass652.33
IUPAC Name(3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]decan-2-one
SMILESCOCCOCO[C@@H](CCCCC[C@@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)C[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C37H52O6SSi/c1-30-22-24-32(25-23-30)44(39)28-35(38)36(42-29-41-27-26-40-6)21-15-7-10-16-31(2)43-45(37(3,4)5,33-17-11-8-12-18-33)34-19-13-9-14-20-34/h8-9,11-14,17-20,22-25,31,36H,7,10,15-16,21,26-29H2,1-6H3/t31-,36+,44-/m1/s1
InChIKeyLIGLLBYYMJLENG-XMSGFMMBSA-N
XLogP6.59
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.97
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[5-[8-[[Tert-butyl(diphenyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)-2-propan-2-yl-1,3-dioxocan-4-yl]-5-oxopentyl] 4-methylbenzenesulfonate
CID 20284845
7-[tert-butyl(diphenyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-one
CID 10413883
(8S,9S)-6-(benzenesulfonyl)-10-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-9-(methoxymethoxy)-4,8-dimethyldecan-5-one
CID 10461971
(2S,3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]decan-2-ol
CID 11006823
(3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1-(4-methylphenyl)sulfinyldecan-2-one
CID 21608404
(2S,3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1-(4-methylphenyl)sulfinyldecan-2-ol
CID 21608405
[(2R,8S,9S)-8,9-bis(2-methoxyethoxymethoxy)-10-(4-methylphenyl)sulfinyldecan-2-yl]oxy-tert-butyl-diphenylsilane
CID 21608406

Frequently Asked Questions

What is the IUPAC name of (3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]decan-2-one?
The IUPAC name of (3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]decan-2-one (CID 10963333) is (3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]decan-2-one.
What is the SMILES notation for (3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]decan-2-one?
The canonical SMILES for (3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]decan-2-one is COCCOCO[C@@H](CCCCC[C@@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)C[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of (3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]decan-2-one?
The InChIKey is LIGLLBYYMJLENG-XMSGFMMBSA-N. The full InChI is InChI=1S/C37H52O6SSi/c1-30-22-24-32(25-23-30)44(39)28-35(38)36(42-29-41-27-26-40-6)21-15-7-10-16-31(2)43-45(37(3,4)5,33-17-11-8-12-18-33)34-19-13-9-14-20-34/h8-9,11-14,17-20,22-25,31,36H,7,10,15-16,21,26-29H2,1-6H3/t31-,36+,44-/m1/s1.
What are the key properties of (3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]decan-2-one?
(3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]decan-2-one has a molecular weight of 652.97 g/mol, XLogP of 6.59, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]decan-2-one is sourced from PubChem (CID 10963333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).