3-(benzenesulfinyl)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-phenyloxolan-2-one

C35H38O4SSi — CID 70376807

IUPAC3-(benzenesulfinyl)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-phenyloxolan-2-one
SMILESCC(C)(C)[Si](OCCCC1OC(=O)C(S(=O)c2ccccc2)C1c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H38O4SSi/c1-35(2,3)41(29-21-12-6-13-22-29,30-23-14-7-15-24-30)38-26-16-25-31-32(27-17-8-4-9-18-27)33(34(36)39-31)40(37)28-19-10-5-11-20-28/h4-15,17-24,31-33H,16,25-26H2,1-3H3
InChIKeyIJUNWCKXOOWPNF-UHFFFAOYSA-N
MW582.84 g/mol
LogP6.23
Rot. Bonds10

About 3-(benzenesulfinyl)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-phenyloxolan-2-one

3-(benzenesulfinyl)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-phenyloxolan-2-one (PubChem CID 70376807) has the molecular formula C35H38O4SSi and a molecular weight of 582.84 g/mol. Its IUPAC name is 3-(benzenesulfinyl)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-phenyloxolan-2-one.

Molecular Properties

Compound Name3-(benzenesulfinyl)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-phenyloxolan-2-one
PubChem CID70376807
Molecular FormulaC35H38O4SSi
Molecular Weight582.84 g/mol
Exact Mass582.23
IUPAC Name3-(benzenesulfinyl)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-phenyloxolan-2-one
SMILESCC(C)(C)[Si](OCCCC1OC(=O)C(S(=O)c2ccccc2)C1c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H38O4SSi/c1-35(2,3)41(29-21-12-6-13-22-29,30-23-14-7-15-24-30)38-26-16-25-31-32(27-17-8-4-9-18-27)33(34(36)39-31)40(37)28-19-10-5-11-20-28/h4-15,17-24,31-33H,16,25-26H2,1-3H3
InChIKeyIJUNWCKXOOWPNF-UHFFFAOYSA-N
XLogP6.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.84
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfinyl)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-phenyloxolan-2-one?
The IUPAC name of 3-(benzenesulfinyl)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-phenyloxolan-2-one (CID 70376807) is 3-(benzenesulfinyl)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-phenyloxolan-2-one.
What is the SMILES notation for 3-(benzenesulfinyl)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-phenyloxolan-2-one?
The canonical SMILES for 3-(benzenesulfinyl)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-phenyloxolan-2-one is CC(C)(C)[Si](OCCCC1OC(=O)C(S(=O)c2ccccc2)C1c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-(benzenesulfinyl)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-phenyloxolan-2-one?
The InChIKey is IJUNWCKXOOWPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38O4SSi/c1-35(2,3)41(29-21-12-6-13-22-29,30-23-14-7-15-24-30)38-26-16-25-31-32(27-17-8-4-9-18-27)33(34(36)39-31)40(37)28-19-10-5-11-20-28/h4-15,17-24,31-33H,16,25-26H2,1-3H3.
What are the key properties of 3-(benzenesulfinyl)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-phenyloxolan-2-one?
3-(benzenesulfinyl)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-phenyloxolan-2-one has a molecular weight of 582.84 g/mol, XLogP of 6.23, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfinyl)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-phenyloxolan-2-one is sourced from PubChem (CID 70376807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).