(3S,4R,5R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one

C31H36O3SSi — CID 44580775

IUPAC(3S,4R,5R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
SMILESC=CC[C@H]1[C@H](Sc2ccccc2)C(=O)O[C@@H]1CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H36O3SSi/c1-5-15-27-28(34-30(32)29(27)35-24-16-9-6-10-17-24)22-23-33-36(31(2,3)4,25-18-11-7-12-19-25)26-20-13-8-14-21-26/h5-14,16-21,27-29H,1,15,22-23H2,2-4H3/t27-,28-,29+/m1/s1
InChIKeyJGWKUHYHVJCCGU-NLDZOOGBSA-N
MW516.78 g/mol
LogP6.23
Rot. Bonds10

About (3S,4R,5R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one

(3S,4R,5R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one (PubChem CID 44580775) has the molecular formula C31H36O3SSi and a molecular weight of 516.78 g/mol. Its IUPAC name is (3S,4R,5R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
PubChem CID44580775
Molecular FormulaC31H36O3SSi
Molecular Weight516.78 g/mol
Exact Mass516.22
IUPAC Name(3S,4R,5R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
SMILESC=CC[C@H]1[C@H](Sc2ccccc2)C(=O)O[C@@H]1CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H36O3SSi/c1-5-15-27-28(34-30(32)29(27)35-24-16-9-6-10-17-24)22-23-33-36(31(2,3)4,25-18-11-7-12-19-25)26-20-13-8-14-21-26/h5-14,16-21,27-29H,1,15,22-23H2,2-4H3/t27-,28-,29+/m1/s1
InChIKeyJGWKUHYHVJCCGU-NLDZOOGBSA-N
XLogP6.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.78
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,4R,5R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one?
The IUPAC name of (3S,4R,5R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one (CID 44580775) is (3S,4R,5R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one.
What is the SMILES notation for (3S,4R,5R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one?
The canonical SMILES for (3S,4R,5R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one is C=CC[C@H]1[C@H](Sc2ccccc2)C(=O)O[C@@H]1CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (3S,4R,5R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one?
The InChIKey is JGWKUHYHVJCCGU-NLDZOOGBSA-N. The full InChI is InChI=1S/C31H36O3SSi/c1-5-15-27-28(34-30(32)29(27)35-24-16-9-6-10-17-24)22-23-33-36(31(2,3)4,25-18-11-7-12-19-25)26-20-13-8-14-21-26/h5-14,16-21,27-29H,1,15,22-23H2,2-4H3/t27-,28-,29+/m1/s1.
What are the key properties of (3S,4R,5R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one?
(3S,4R,5R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one has a molecular weight of 516.78 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 (3S,4R,5R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one is sourced from PubChem (CID 44580775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).