1'-[(dipropylamino)peroxysulfanylmethyl]-7',7'-dimethyl-5-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one

C24H35NO5S — CID 59103230

About 1'-[(dipropylamino)peroxysulfanylmethyl]-7',7'-dimethyl-5-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one

1'-[(dipropylamino)peroxysulfanylmethyl]-7',7'-dimethyl-5-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one (PubChem CID 59103230) has the molecular formula C24H35NO5S and a molecular weight of 449.61 g/mol. Its IUPAC name is 1'-[(dipropylamino)peroxysulfanylmethyl]-7',7'-dimethyl-5-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one.

Molecular Properties

• Compound Name: 1'-[(dipropylamino)peroxysulfanylmethyl]-7',7'-dimethyl-5-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one
• PubChem CID: 59103230
• Molecular Formula: C24H35NO5S
• Molecular Weight: 449.61 g/mol
• Exact Mass: 449.22
• IUPAC Name: 1'-[(dipropylamino)peroxysulfanylmethyl]-7',7'-dimethyl-5-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one
• SMILES: CCCN(CCC)OOSCC12CCC(CC13OC(=O)C(c1ccccc1)O3)C2(C)C
• InChI: InChI=1S/C24H35NO5S/c1-5-14-25(15-6-2)29-30-31-17-23-13-12-19(22(23,3)4)16-24(23)27-20(21(26)28-24)18-10-8-7-9-11-18/h7-11,19-20H,5-6,12-17H2,1-4H3
• InChIKey: ILNRVFVPDLXKEU-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 57.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.61
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1'-[(dipropylamino)peroxysulfanylmethyl]-7',7'-dimethyl-5-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one?

The IUPAC name of 1'-[(dipropylamino)peroxysulfanylmethyl]-7',7'-dimethyl-5-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one (CID 59103230) is 1'-[(dipropylamino)peroxysulfanylmethyl]-7',7'-dimethyl-5-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one.

What is the SMILES notation for 1'-[(dipropylamino)peroxysulfanylmethyl]-7',7'-dimethyl-5-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one?

The canonical SMILES for 1'-[(dipropylamino)peroxysulfanylmethyl]-7',7'-dimethyl-5-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one is CCCN(CCC)OOSCC12CCC(CC13OC(=O)C(c1ccccc1)O3)C2(C)C.

What is the InChIKey of 1'-[(dipropylamino)peroxysulfanylmethyl]-7',7'-dimethyl-5-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one?

The InChIKey is ILNRVFVPDLXKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO5S/c1-5-14-25(15-6-2)29-30-31-17-23-13-12-19(22(23,3)4)16-24(23)27-20(21(26)28-24)18-10-8-7-9-11-18/h7-11,19-20H,5-6,12-17H2,1-4H3.

What are the key properties of 1'-[(dipropylamino)peroxysulfanylmethyl]-7',7'-dimethyl-5-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one?

1'-[(dipropylamino)peroxysulfanylmethyl]-7',7'-dimethyl-5-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one has a molecular weight of 449.61 g/mol, XLogP of 5.46, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[(dipropylamino)peroxysulfanylmethyl]-7',7'-dimethyl-5-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one is sourced from PubChem (CID 59103230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).