(3S,3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-5-methyl-3-methylsulfanyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one

C17H30O3SSi — CID 164674482

About (3S,3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-5-methyl-3-methylsulfanyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one

(3S,3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-5-methyl-3-methylsulfanyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one (PubChem CID 164674482) has the molecular formula C17H30O3SSi and a molecular weight of 342.58 g/mol. Its IUPAC name is (3S,3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-5-methyl-3-methylsulfanyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one.

Molecular Properties

• Compound Name: (3S,3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-5-methyl-3-methylsulfanyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
• PubChem CID: 164674482
• Molecular Formula: C17H30O3SSi
• Molecular Weight: 342.58 g/mol
• Exact Mass: 342.17
• IUPAC Name: (3S,3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-5-methyl-3-methylsulfanyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
• SMILES: C=C[C@H]1[C@@H]2[C@H](C[C@@]1(C)O[Si](C)(C)C(C)(C)C)OC(=O)[C@H]2SC
• InChI: InChI=1S/C17H30O3SSi/c1-9-11-13-12(19-15(18)14(13)21-6)10-17(11,5)20-22(7,8)16(2,3)4/h9,11-14H,1,10H2,2-8H3/t11-,12-,13+,14-,17+/m0/s1
• InChIKey: KPSYOJGZKQPAQV-JEJJNBGPSA-N
• XLogP: 4.25
• TPSA: 35.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.58
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-5-methyl-3-methylsulfanyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?

The IUPAC name of (3S,3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-5-methyl-3-methylsulfanyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one (CID 164674482) is (3S,3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-5-methyl-3-methylsulfanyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one.

What is the SMILES notation for (3S,3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-5-methyl-3-methylsulfanyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?

The canonical SMILES for (3S,3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-5-methyl-3-methylsulfanyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one is C=C[C@H]1[C@@H]2[C@H](C[C@@]1(C)O[Si](C)(C)C(C)(C)C)OC(=O)[C@H]2SC.

What is the InChIKey of (3S,3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-5-methyl-3-methylsulfanyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?

The InChIKey is KPSYOJGZKQPAQV-JEJJNBGPSA-N. The full InChI is InChI=1S/C17H30O3SSi/c1-9-11-13-12(19-15(18)14(13)21-6)10-17(11,5)20-22(7,8)16(2,3)4/h9,11-14H,1,10H2,2-8H3/t11-,12-,13+,14-,17+/m0/s1.

What are the key properties of (3S,3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-5-methyl-3-methylsulfanyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?

(3S,3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-5-methyl-3-methylsulfanyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one has a molecular weight of 342.58 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-5-methyl-3-methylsulfanyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one is sourced from PubChem (CID 164674482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).