(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-methoxy-1-phenylsulfanylprop-2-enyl]-2-prop-2-enylcyclopentan-1-one

C24H36O3SSi — CID 10365540

About (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-methoxy-1-phenylsulfanylprop-2-enyl]-2-prop-2-enylcyclopentan-1-one

(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-methoxy-1-phenylsulfanylprop-2-enyl]-2-prop-2-enylcyclopentan-1-one (PubChem CID 10365540) has the molecular formula C24H36O3SSi and a molecular weight of 432.70 g/mol. Its IUPAC name is (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-methoxy-1-phenylsulfanylprop-2-enyl]-2-prop-2-enylcyclopentan-1-one.

Molecular Properties

• Compound Name: (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-methoxy-1-phenylsulfanylprop-2-enyl]-2-prop-2-enylcyclopentan-1-one
• PubChem CID: 10365540
• Molecular Formula: C24H36O3SSi
• Molecular Weight: 432.70 g/mol
• Exact Mass: 432.22
• IUPAC Name: (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-methoxy-1-phenylsulfanylprop-2-enyl]-2-prop-2-enylcyclopentan-1-one
• SMILES: C=CC[C@H]1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C(/C=C/OC)Sc1ccccc1
• InChI: InChI=1S/C24H36O3SSi/c1-8-12-19-20(25)17-21(27-29(6,7)24(2,3)4)23(19)22(15-16-26-5)28-18-13-10-9-11-14-18/h8-11,13-16,19,21-23H,1,12,17H2,2-7H3/b16-15+/t19-,21+,22?,23+/m0/s1
• InChIKey: KKPFOUKNUPXAIV-GJBOPPKBSA-N
• XLogP: 6.48
• TPSA: 35.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.70
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-methoxy-1-phenylsulfanylprop-2-enyl]-2-prop-2-enylcyclopentan-1-one?

The IUPAC name of (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-methoxy-1-phenylsulfanylprop-2-enyl]-2-prop-2-enylcyclopentan-1-one (CID 10365540) is (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-methoxy-1-phenylsulfanylprop-2-enyl]-2-prop-2-enylcyclopentan-1-one.

What is the SMILES notation for (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-methoxy-1-phenylsulfanylprop-2-enyl]-2-prop-2-enylcyclopentan-1-one?

The canonical SMILES for (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-methoxy-1-phenylsulfanylprop-2-enyl]-2-prop-2-enylcyclopentan-1-one is C=CC[C@H]1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C(/C=C/OC)Sc1ccccc1.

What is the InChIKey of (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-methoxy-1-phenylsulfanylprop-2-enyl]-2-prop-2-enylcyclopentan-1-one?

The InChIKey is KKPFOUKNUPXAIV-GJBOPPKBSA-N. The full InChI is InChI=1S/C24H36O3SSi/c1-8-12-19-20(25)17-21(27-29(6,7)24(2,3)4)23(19)22(15-16-26-5)28-18-13-10-9-11-14-18/h8-11,13-16,19,21-23H,1,12,17H2,2-7H3/b16-15+/t19-,21+,22?,23+/m0/s1.

What are the key properties of (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-methoxy-1-phenylsulfanylprop-2-enyl]-2-prop-2-enylcyclopentan-1-one?

(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-methoxy-1-phenylsulfanylprop-2-enyl]-2-prop-2-enylcyclopentan-1-one has a molecular weight of 432.70 g/mol, XLogP of 6.48, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-methoxy-1-phenylsulfanylprop-2-enyl]-2-prop-2-enylcyclopentan-1-one is sourced from PubChem (CID 10365540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).