(1R,3S,3aR,4S,6R,6aS)-4,6-bis(ethenyl)-1,3-bis(hex-5-enyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophene 2,2-dioxide

C23H36O2S — CID 122205117

About (1R,3S,3aR,4S,6R,6aS)-4,6-bis(ethenyl)-1,3-bis(hex-5-enyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophene 2,2-dioxide

(1R,3S,3aR,4S,6R,6aS)-4,6-bis(ethenyl)-1,3-bis(hex-5-enyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophene 2,2-dioxide (PubChem CID 122205117) has the molecular formula C23H36O2S and a molecular weight of 376.61 g/mol. Its IUPAC name is (1R,3S,3aR,4S,6R,6aS)-4,6-bis(ethenyl)-1,3-bis(hex-5-enyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophene 2,2-dioxide.

Molecular Properties

• Compound Name: (1R,3S,3aR,4S,6R,6aS)-4,6-bis(ethenyl)-1,3-bis(hex-5-enyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophene 2,2-dioxide
• PubChem CID: 122205117
• Molecular Formula: C23H36O2S
• Molecular Weight: 376.61 g/mol
• Exact Mass: 376.24
• IUPAC Name: (1R,3S,3aR,4S,6R,6aS)-4,6-bis(ethenyl)-1,3-bis(hex-5-enyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophene 2,2-dioxide
• SMILES: C=CCCCC[C@@H]1[C@@H]2[C@@H]([C@H](C=C)C[C@@H]2C=C)[C@H](CCCCC=C)S1(=O)=O
• InChI: InChI=1S/C23H36O2S/c1-5-9-11-13-15-20-22-18(7-3)17-19(8-4)23(22)21(26(20,24)25)16-14-12-10-6-2/h5-8,18-23H,1-4,9-17H2/t18-,19+,20+,21-,22+,23-
• InChIKey: BSUFUIDOCQAPDL-PVEVXQNYSA-N
• XLogP: 5.89
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	376.61
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aR,4S,6R,6aS)-4,6-bis(ethenyl)-1,3-bis(hex-5-enyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophene 2,2-dioxide?

The IUPAC name of (1R,3S,3aR,4S,6R,6aS)-4,6-bis(ethenyl)-1,3-bis(hex-5-enyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophene 2,2-dioxide (CID 122205117) is (1R,3S,3aR,4S,6R,6aS)-4,6-bis(ethenyl)-1,3-bis(hex-5-enyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophene 2,2-dioxide.

What is the SMILES notation for (1R,3S,3aR,4S,6R,6aS)-4,6-bis(ethenyl)-1,3-bis(hex-5-enyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophene 2,2-dioxide?

The canonical SMILES for (1R,3S,3aR,4S,6R,6aS)-4,6-bis(ethenyl)-1,3-bis(hex-5-enyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophene 2,2-dioxide is C=CCCCC[C@@H]1[C@@H]2[C@@H]([C@H](C=C)C[C@@H]2C=C)[C@H](CCCCC=C)S1(=O)=O.

What is the InChIKey of (1R,3S,3aR,4S,6R,6aS)-4,6-bis(ethenyl)-1,3-bis(hex-5-enyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophene 2,2-dioxide?

The InChIKey is BSUFUIDOCQAPDL-PVEVXQNYSA-N. The full InChI is InChI=1S/C23H36O2S/c1-5-9-11-13-15-20-22-18(7-3)17-19(8-4)23(22)21(26(20,24)25)16-14-12-10-6-2/h5-8,18-23H,1-4,9-17H2/t18-,19+,20+,21-,22+,23-.

What are the key properties of (1R,3S,3aR,4S,6R,6aS)-4,6-bis(ethenyl)-1,3-bis(hex-5-enyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophene 2,2-dioxide?

(1R,3S,3aR,4S,6R,6aS)-4,6-bis(ethenyl)-1,3-bis(hex-5-enyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophene 2,2-dioxide has a molecular weight of 376.61 g/mol, XLogP of 5.89, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,3aR,4S,6R,6aS)-4,6-bis(ethenyl)-1,3-bis(hex-5-enyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophene 2,2-dioxide is sourced from PubChem (CID 122205117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).