(8R)-8-phenylsulfanyl-6-[1-(2-trimethylsilylethoxymethyl)indol-2-yl]-2-oxabicyclo[2.2.2]oct-5-en-3-one

C27H31NO3SSi — CID 101064849

IUPAC(8R)-8-phenylsulfanyl-6-[1-(2-trimethylsilylethoxymethyl)indol-2-yl]-2-oxabicyclo[2.2.2]oct-5-en-3-one
SMILESC[Si](C)(C)CCOCn1c(C2=CC3C(=O)OC2C[C@H]3Sc2ccccc2)cc2ccccc21
InChIInChI=1S/C27H31NO3SSi/c1-33(2,3)14-13-30-18-28-23-12-8-7-9-19(23)15-24(28)21-16-22-26(17-25(21)31-27(22)29)32-20-10-5-4-6-11-20/h4-12,15-16,22,25-26H,13-14,17-18H2,1-3H3/t22?,25?,26-/m1/s1
InChIKeyXSHUHOUWXWUVCS-TXDAUAKNSA-N
MW477.70 g/mol
LogP6.44
Rot. Bonds8

About (8R)-8-phenylsulfanyl-6-[1-(2-trimethylsilylethoxymethyl)indol-2-yl]-2-oxabicyclo[2.2.2]oct-5-en-3-one

(8R)-8-phenylsulfanyl-6-[1-(2-trimethylsilylethoxymethyl)indol-2-yl]-2-oxabicyclo[2.2.2]oct-5-en-3-one (PubChem CID 101064849) has the molecular formula C27H31NO3SSi and a molecular weight of 477.70 g/mol. Its IUPAC name is (8R)-8-phenylsulfanyl-6-[1-(2-trimethylsilylethoxymethyl)indol-2-yl]-2-oxabicyclo[2.2.2]oct-5-en-3-one.

Molecular Properties

Compound Name(8R)-8-phenylsulfanyl-6-[1-(2-trimethylsilylethoxymethyl)indol-2-yl]-2-oxabicyclo[2.2.2]oct-5-en-3-one
PubChem CID101064849
Molecular FormulaC27H31NO3SSi
Molecular Weight477.70 g/mol
Exact Mass477.18
IUPAC Name(8R)-8-phenylsulfanyl-6-[1-(2-trimethylsilylethoxymethyl)indol-2-yl]-2-oxabicyclo[2.2.2]oct-5-en-3-one
SMILESC[Si](C)(C)CCOCn1c(C2=CC3C(=O)OC2C[C@H]3Sc2ccccc2)cc2ccccc21
InChIInChI=1S/C27H31NO3SSi/c1-33(2,3)14-13-30-18-28-23-12-8-7-9-19(23)15-24(28)21-16-22-26(17-25(21)31-27(22)29)32-20-10-5-4-6-11-20/h4-12,15-16,22,25-26H,13-14,17-18H2,1-3H3/t22?,25?,26-/m1/s1
InChIKeyXSHUHOUWXWUVCS-TXDAUAKNSA-N
XLogP6.44
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.70
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-[1-(2-trimethylsilylethoxymethyl)indol-2-yl]pyrrole-2,5-dione
CID 10764648
hydroxy-dimethyl-[1-(2-trimethylsilylethoxymethyl)indol-2-yl]silane
CID 24807131
2-[[6-chloro-2-(2-methylphenyl)pyrrolo[3,2-c]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 157374933
1-(cyclopropylmethoxymethyl)-2-phenylindole
CID 106931089
2-methyl-1,3-dioxo-6-(2-trimethylsilylethoxymethyl)pyrrolo[3,4-c]carbazole-4-carbonyl chloride
CID 10983096
4-(bromomethyl)-1-ethyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-2-one
CID 68503428
(8S)-N,N,2-trimethyl-8-phenyl-3-(2-trimethylsilylethoxymethyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide
CID 15604455
trimethyl-[2-[(2-morpholin-4-ylbenzimidazol-1-yl)methoxy]ethyl]silane
CID 156708125
2-[(2-bromo-5-phenylpyrrol-1-yl)methoxy]ethyl-trimethylsilane
CID 141389098
N-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxyaniline
CID 154287838
2-[2-(dimethylamino)ethyl]-5-methyl-6-(2-trimethylsilylethoxymethyl)pyrrolo[3,4-c]carbazole-1,3-dione
CID 6538848
1-(methoxymethyl)-2-(4-methoxyphenyl)indole
CID 177434796

Frequently Asked Questions

What is the IUPAC name of (8R)-8-phenylsulfanyl-6-[1-(2-trimethylsilylethoxymethyl)indol-2-yl]-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The IUPAC name of (8R)-8-phenylsulfanyl-6-[1-(2-trimethylsilylethoxymethyl)indol-2-yl]-2-oxabicyclo[2.2.2]oct-5-en-3-one (CID 101064849) is (8R)-8-phenylsulfanyl-6-[1-(2-trimethylsilylethoxymethyl)indol-2-yl]-2-oxabicyclo[2.2.2]oct-5-en-3-one.
What is the SMILES notation for (8R)-8-phenylsulfanyl-6-[1-(2-trimethylsilylethoxymethyl)indol-2-yl]-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The canonical SMILES for (8R)-8-phenylsulfanyl-6-[1-(2-trimethylsilylethoxymethyl)indol-2-yl]-2-oxabicyclo[2.2.2]oct-5-en-3-one is C[Si](C)(C)CCOCn1c(C2=CC3C(=O)OC2C[C@H]3Sc2ccccc2)cc2ccccc21.
What is the InChIKey of (8R)-8-phenylsulfanyl-6-[1-(2-trimethylsilylethoxymethyl)indol-2-yl]-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The InChIKey is XSHUHOUWXWUVCS-TXDAUAKNSA-N. The full InChI is InChI=1S/C27H31NO3SSi/c1-33(2,3)14-13-30-18-28-23-12-8-7-9-19(23)15-24(28)21-16-22-26(17-25(21)31-27(22)29)32-20-10-5-4-6-11-20/h4-12,15-16,22,25-26H,13-14,17-18H2,1-3H3/t22?,25?,26-/m1/s1.
What are the key properties of (8R)-8-phenylsulfanyl-6-[1-(2-trimethylsilylethoxymethyl)indol-2-yl]-2-oxabicyclo[2.2.2]oct-5-en-3-one?
(8R)-8-phenylsulfanyl-6-[1-(2-trimethylsilylethoxymethyl)indol-2-yl]-2-oxabicyclo[2.2.2]oct-5-en-3-one has a molecular weight of 477.70 g/mol, XLogP of 6.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-phenylsulfanyl-6-[1-(2-trimethylsilylethoxymethyl)indol-2-yl]-2-oxabicyclo[2.2.2]oct-5-en-3-one is sourced from PubChem (CID 101064849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).