hexyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate

C23H32O3S — CID 12832533

About hexyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate

hexyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate (PubChem CID 12832533) has the molecular formula C23H32O3S and a molecular weight of 388.57 g/mol. Its IUPAC name is hexyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate.

Molecular Properties

• Compound Name: hexyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate
• PubChem CID: 12832533
• Molecular Formula: C23H32O3S
• Molecular Weight: 388.57 g/mol
• Exact Mass: 388.21
• IUPAC Name: hexyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate
• SMILES: CCCCCCOC(=O)C(C)c1ccc2c(c1)SCC1CCCCC1C2=O
• InChI: InChI=1S/C23H32O3S/c1-3-4-5-8-13-26-23(25)16(2)17-11-12-20-21(14-17)27-15-18-9-6-7-10-19(18)22(20)24/h11-12,14,16,18-19H,3-10,13,15H2,1-2H3
• InChIKey: SJMYHSUTWFNGMR-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 43.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.57
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of hexyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate?

The IUPAC name of hexyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate (CID 12832533) is hexyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate.

What is the SMILES notation for hexyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate?

The canonical SMILES for hexyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate is CCCCCCOC(=O)C(C)c1ccc2c(c1)SCC1CCCCC1C2=O.

What is the InChIKey of hexyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate?

The InChIKey is SJMYHSUTWFNGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O3S/c1-3-4-5-8-13-26-23(25)16(2)17-11-12-20-21(14-17)27-15-18-9-6-7-10-19(18)22(20)24/h11-12,14,16,18-19H,3-10,13,15H2,1-2H3.

What are the key properties of hexyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate?

hexyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate has a molecular weight of 388.57 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for hexyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate is sourced from PubChem (CID 12832533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).