3-[(5-bromofuran-2-yl)-hydroxymethyl]-1-[tert-butyl(dimethyl)silyl]-4-tritylsulfanylazetidin-2-one

C33H36BrNO3SSi — CID 70512059

IUPAC3-[(5-bromofuran-2-yl)-hydroxymethyl]-1-[tert-butyl(dimethyl)silyl]-4-tritylsulfanylazetidin-2-one
SMILESCC(C)(C)[Si](C)(C)N1C(=O)C(C(O)c2ccc(Br)o2)C1SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H36BrNO3SSi/c1-32(2,3)40(4,5)35-30(37)28(29(36)26-21-22-27(34)38-26)31(35)39-33(23-15-9-6-10-16-23,24-17-11-7-12-18-24)25-19-13-8-14-20-25/h6-22,28-29,31,36H,1-5H3
InChIKeyUIUGBZJWQLQGCL-UHFFFAOYSA-N
MW634.71 g/mol
LogP8.59
Rot. Bonds8

About 3-[(5-bromofuran-2-yl)-hydroxymethyl]-1-[tert-butyl(dimethyl)silyl]-4-tritylsulfanylazetidin-2-one

3-[(5-bromofuran-2-yl)-hydroxymethyl]-1-[tert-butyl(dimethyl)silyl]-4-tritylsulfanylazetidin-2-one (PubChem CID 70512059) has the molecular formula C33H36BrNO3SSi and a molecular weight of 634.71 g/mol. Its IUPAC name is 3-[(5-bromofuran-2-yl)-hydroxymethyl]-1-[tert-butyl(dimethyl)silyl]-4-tritylsulfanylazetidin-2-one.

Molecular Properties

Compound Name3-[(5-bromofuran-2-yl)-hydroxymethyl]-1-[tert-butyl(dimethyl)silyl]-4-tritylsulfanylazetidin-2-one
PubChem CID70512059
Molecular FormulaC33H36BrNO3SSi
Molecular Weight634.71 g/mol
Exact Mass633.14
IUPAC Name3-[(5-bromofuran-2-yl)-hydroxymethyl]-1-[tert-butyl(dimethyl)silyl]-4-tritylsulfanylazetidin-2-one
SMILESCC(C)(C)[Si](C)(C)N1C(=O)C(C(O)c2ccc(Br)o2)C1SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H36BrNO3SSi/c1-32(2,3)40(4,5)35-30(37)28(29(36)26-21-22-27(34)38-26)31(35)39-33(23-15-9-6-10-16-23,24-17-11-7-12-18-24)25-19-13-8-14-20-25/h6-22,28-29,31,36H,1-5H3
InChIKeyUIUGBZJWQLQGCL-UHFFFAOYSA-N
XLogP8.59
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.71
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromofuran-2-yl)-hydroxymethyl]-1-[tert-butyl(dimethyl)silyl]-4-tritylsulfanylazetidin-2-one?
The IUPAC name of 3-[(5-bromofuran-2-yl)-hydroxymethyl]-1-[tert-butyl(dimethyl)silyl]-4-tritylsulfanylazetidin-2-one (CID 70512059) is 3-[(5-bromofuran-2-yl)-hydroxymethyl]-1-[tert-butyl(dimethyl)silyl]-4-tritylsulfanylazetidin-2-one.
What is the SMILES notation for 3-[(5-bromofuran-2-yl)-hydroxymethyl]-1-[tert-butyl(dimethyl)silyl]-4-tritylsulfanylazetidin-2-one?
The canonical SMILES for 3-[(5-bromofuran-2-yl)-hydroxymethyl]-1-[tert-butyl(dimethyl)silyl]-4-tritylsulfanylazetidin-2-one is CC(C)(C)[Si](C)(C)N1C(=O)C(C(O)c2ccc(Br)o2)C1SC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[(5-bromofuran-2-yl)-hydroxymethyl]-1-[tert-butyl(dimethyl)silyl]-4-tritylsulfanylazetidin-2-one?
The InChIKey is UIUGBZJWQLQGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36BrNO3SSi/c1-32(2,3)40(4,5)35-30(37)28(29(36)26-21-22-27(34)38-26)31(35)39-33(23-15-9-6-10-16-23,24-17-11-7-12-18-24)25-19-13-8-14-20-25/h6-22,28-29,31,36H,1-5H3.
What are the key properties of 3-[(5-bromofuran-2-yl)-hydroxymethyl]-1-[tert-butyl(dimethyl)silyl]-4-tritylsulfanylazetidin-2-one?
3-[(5-bromofuran-2-yl)-hydroxymethyl]-1-[tert-butyl(dimethyl)silyl]-4-tritylsulfanylazetidin-2-one has a molecular weight of 634.71 g/mol, XLogP of 8.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromofuran-2-yl)-hydroxymethyl]-1-[tert-butyl(dimethyl)silyl]-4-tritylsulfanylazetidin-2-one is sourced from PubChem (CID 70512059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).