(1S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[1-(4-methylphenyl)sulfonylindol-2-yl]-2-azabicyclo[3.3.1]non-2-en-1-ol

C40H44N2O4SSi — CID 53375487

IUPAC(1S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[1-(4-methylphenyl)sulfonylindol-2-yl]-2-azabicyclo[3.3.1]non-2-en-1-ol
SMILESCc1ccc(S(=O)(=O)n2c(C3=N[C@]4(O)CC[C@@H](CO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)[C@H](C3)C4)cc3ccccc32)cc1
InChIInChI=1S/C40H44N2O4SSi/c1-29-19-21-33(22-20-29)47(44,45)42-37-18-12-11-13-30(37)26-38(42)36-25-32-27-40(43,41-36)24-23-31(32)28-46-48(39(2,3)4,34-14-7-5-8-15-34)35-16-9-6-10-17-35/h5-22,26,31-32,43H,23-25,27-28H2,1-4H3/t31-,32+,40-/m0/s1
InChIKeyCSFVMSSEZTXEPF-WFBHGHPOSA-N
MW676.96 g/mol
LogP7.06
Rot. Bonds8

About (1S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[1-(4-methylphenyl)sulfonylindol-2-yl]-2-azabicyclo[3.3.1]non-2-en-1-ol

(1S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[1-(4-methylphenyl)sulfonylindol-2-yl]-2-azabicyclo[3.3.1]non-2-en-1-ol (PubChem CID 53375487) has the molecular formula C40H44N2O4SSi and a molecular weight of 676.96 g/mol. Its IUPAC name is (1S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[1-(4-methylphenyl)sulfonylindol-2-yl]-2-azabicyclo[3.3.1]non-2-en-1-ol.

Molecular Properties

Compound Name(1S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[1-(4-methylphenyl)sulfonylindol-2-yl]-2-azabicyclo[3.3.1]non-2-en-1-ol
PubChem CID53375487
Molecular FormulaC40H44N2O4SSi
Molecular Weight676.96 g/mol
Exact Mass676.28
IUPAC Name(1S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[1-(4-methylphenyl)sulfonylindol-2-yl]-2-azabicyclo[3.3.1]non-2-en-1-ol
SMILESCc1ccc(S(=O)(=O)n2c(C3=N[C@]4(O)CC[C@@H](CO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)[C@H](C3)C4)cc3ccccc32)cc1
InChIInChI=1S/C40H44N2O4SSi/c1-29-19-21-33(22-20-29)47(44,45)42-37-18-12-11-13-30(37)26-38(42)36-25-32-27-40(43,41-36)24-23-31(32)28-46-48(39(2,3)4,34-14-7-5-8-15-34)35-16-9-6-10-17-35/h5-22,26,31-32,43H,23-25,27-28H2,1-4H3/t31-,32+,40-/m0/s1
InChIKeyCSFVMSSEZTXEPF-WFBHGHPOSA-N
XLogP7.06
TPSA80.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.96
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (1S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[1-(4-methylphenyl)sulfonylindol-2-yl]-2-azabicyclo[3.3.1]non-2-en-1-ol?
The IUPAC name of (1S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[1-(4-methylphenyl)sulfonylindol-2-yl]-2-azabicyclo[3.3.1]non-2-en-1-ol (CID 53375487) is (1S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[1-(4-methylphenyl)sulfonylindol-2-yl]-2-azabicyclo[3.3.1]non-2-en-1-ol.
What is the SMILES notation for (1S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[1-(4-methylphenyl)sulfonylindol-2-yl]-2-azabicyclo[3.3.1]non-2-en-1-ol?
The canonical SMILES for (1S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[1-(4-methylphenyl)sulfonylindol-2-yl]-2-azabicyclo[3.3.1]non-2-en-1-ol is Cc1ccc(S(=O)(=O)n2c(C3=N[C@]4(O)CC[C@@H](CO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)[C@H](C3)C4)cc3ccccc32)cc1.
What is the InChIKey of (1S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[1-(4-methylphenyl)sulfonylindol-2-yl]-2-azabicyclo[3.3.1]non-2-en-1-ol?
The InChIKey is CSFVMSSEZTXEPF-WFBHGHPOSA-N. The full InChI is InChI=1S/C40H44N2O4SSi/c1-29-19-21-33(22-20-29)47(44,45)42-37-18-12-11-13-30(37)26-38(42)36-25-32-27-40(43,41-36)24-23-31(32)28-46-48(39(2,3)4,34-14-7-5-8-15-34)35-16-9-6-10-17-35/h5-22,26,31-32,43H,23-25,27-28H2,1-4H3/t31-,32+,40-/m0/s1.
What are the key properties of (1S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[1-(4-methylphenyl)sulfonylindol-2-yl]-2-azabicyclo[3.3.1]non-2-en-1-ol?
(1S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[1-(4-methylphenyl)sulfonylindol-2-yl]-2-azabicyclo[3.3.1]non-2-en-1-ol has a molecular weight of 676.96 g/mol, XLogP of 7.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[1-(4-methylphenyl)sulfonylindol-2-yl]-2-azabicyclo[3.3.1]non-2-en-1-ol is sourced from PubChem (CID 53375487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).