1-[3-[4-(4,4-dihydroxy-8-methoxy-3-methyl-2,3-dihydro-1,4λ4-benzoxathiin-2-yl)phenoxy]propyl]piperidine

C24H33NO5S — CID 67276615

About 1-[3-[4-(4,4-dihydroxy-8-methoxy-3-methyl-2,3-dihydro-1,4λ4-benzoxathiin-2-yl)phenoxy]propyl]piperidine

1-[3-[4-(4,4-dihydroxy-8-methoxy-3-methyl-2,3-dihydro-1,4λ4-benzoxathiin-2-yl)phenoxy]propyl]piperidine (PubChem CID 67276615) has the molecular formula C24H33NO5S and a molecular weight of 447.60 g/mol. Its IUPAC name is 1-[3-[4-(4,4-dihydroxy-8-methoxy-3-methyl-2,3-dihydro-1,4λ4-benzoxathiin-2-yl)phenoxy]propyl]piperidine.

Molecular Properties

• Compound Name: 1-[3-[4-(4,4-dihydroxy-8-methoxy-3-methyl-2,3-dihydro-1,4λ4-benzoxathiin-2-yl)phenoxy]propyl]piperidine
• PubChem CID: 67276615
• Molecular Formula: C24H33NO5S
• Molecular Weight: 447.60 g/mol
• Exact Mass: 447.21
• IUPAC Name: 1-[3-[4-(4,4-dihydroxy-8-methoxy-3-methyl-2,3-dihydro-1,4λ4-benzoxathiin-2-yl)phenoxy]propyl]piperidine
• SMILES: COc1cccc2c1OC(c1ccc(OCCCN3CCCCC3)cc1)C(C)S2(O)O
• InChI: InChI=1S/C24H33NO5S/c1-18-23(30-24-21(28-2)8-6-9-22(24)31(18,26)27)19-10-12-20(13-11-19)29-17-7-16-25-14-4-3-5-15-25/h6,8-13,18,23,26-27H,3-5,7,14-17H2,1-2H3
• InChIKey: PDXXKUDWLXLGHO-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 71.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.60
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4,4-dihydroxy-8-methoxy-3-methyl-2,3-dihydro-1,4λ4-benzoxathiin-2-yl)phenoxy]propyl]piperidine?

The IUPAC name of 1-[3-[4-(4,4-dihydroxy-8-methoxy-3-methyl-2,3-dihydro-1,4λ4-benzoxathiin-2-yl)phenoxy]propyl]piperidine (CID 67276615) is 1-[3-[4-(4,4-dihydroxy-8-methoxy-3-methyl-2,3-dihydro-1,4λ4-benzoxathiin-2-yl)phenoxy]propyl]piperidine.

What is the SMILES notation for 1-[3-[4-(4,4-dihydroxy-8-methoxy-3-methyl-2,3-dihydro-1,4λ4-benzoxathiin-2-yl)phenoxy]propyl]piperidine?

The canonical SMILES for 1-[3-[4-(4,4-dihydroxy-8-methoxy-3-methyl-2,3-dihydro-1,4λ4-benzoxathiin-2-yl)phenoxy]propyl]piperidine is COc1cccc2c1OC(c1ccc(OCCCN3CCCCC3)cc1)C(C)S2(O)O.

What is the InChIKey of 1-[3-[4-(4,4-dihydroxy-8-methoxy-3-methyl-2,3-dihydro-1,4λ4-benzoxathiin-2-yl)phenoxy]propyl]piperidine?

The InChIKey is PDXXKUDWLXLGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO5S/c1-18-23(30-24-21(28-2)8-6-9-22(24)31(18,26)27)19-10-12-20(13-11-19)29-17-7-16-25-14-4-3-5-15-25/h6,8-13,18,23,26-27H,3-5,7,14-17H2,1-2H3.

What are the key properties of 1-[3-[4-(4,4-dihydroxy-8-methoxy-3-methyl-2,3-dihydro-1,4λ4-benzoxathiin-2-yl)phenoxy]propyl]piperidine?

1-[3-[4-(4,4-dihydroxy-8-methoxy-3-methyl-2,3-dihydro-1,4λ4-benzoxathiin-2-yl)phenoxy]propyl]piperidine has a molecular weight of 447.60 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(4,4-dihydroxy-8-methoxy-3-methyl-2,3-dihydro-1,4λ4-benzoxathiin-2-yl)phenoxy]propyl]piperidine is sourced from PubChem (CID 67276615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).