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

C25H37NO5S — CID 59103235

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

(5R)-5-benzyl-1'-[(dipropylamino)peroxysulfanylmethyl]-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one (PubChem CID 59103235) has the molecular formula C25H37NO5S and a molecular weight of 463.64 g/mol. Its IUPAC name is (5R)-5-benzyl-1'-[(dipropylamino)peroxysulfanylmethyl]-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one.

Molecular Properties

• Compound Name: (5R)-5-benzyl-1'-[(dipropylamino)peroxysulfanylmethyl]-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one
• PubChem CID: 59103235
• Molecular Formula: C25H37NO5S
• Molecular Weight: 463.64 g/mol
• Exact Mass: 463.24
• IUPAC Name: (5R)-5-benzyl-1'-[(dipropylamino)peroxysulfanylmethyl]-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one
• SMILES: CCCN(CCC)OOSCC12CCC(CC13OC(=O)[C@@H](Cc1ccccc1)O3)C2(C)C
• InChI: InChI=1S/C25H37NO5S/c1-5-14-26(15-6-2)30-31-32-18-24-13-12-20(23(24,3)4)17-25(24)28-21(22(27)29-25)16-19-10-8-7-9-11-19/h7-11,20-21H,5-6,12-18H2,1-4H3/t20?,21-,24?,25?/m1/s1
• InChIKey: JHESEXLABUQUHF-NRMLQXQKSA-N
• XLogP: 5.33
• TPSA: 57.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.64
LogP ≤ 5	5.33
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 (5R)-5-benzyl-1'-[(dipropylamino)peroxysulfanylmethyl]-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one?

The IUPAC name of (5R)-5-benzyl-1'-[(dipropylamino)peroxysulfanylmethyl]-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one (CID 59103235) is (5R)-5-benzyl-1'-[(dipropylamino)peroxysulfanylmethyl]-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one.

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

The canonical SMILES for (5R)-5-benzyl-1'-[(dipropylamino)peroxysulfanylmethyl]-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one is CCCN(CCC)OOSCC12CCC(CC13OC(=O)[C@@H](Cc1ccccc1)O3)C2(C)C.

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

The InChIKey is JHESEXLABUQUHF-NRMLQXQKSA-N. The full InChI is InChI=1S/C25H37NO5S/c1-5-14-26(15-6-2)30-31-32-18-24-13-12-20(23(24,3)4)17-25(24)28-21(22(27)29-25)16-19-10-8-7-9-11-19/h7-11,20-21H,5-6,12-18H2,1-4H3/t20?,21-,24?,25?/m1/s1.

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

(5R)-5-benzyl-1'-[(dipropylamino)peroxysulfanylmethyl]-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one has a molecular weight of 463.64 g/mol, XLogP of 5.33, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-benzyl-1'-[(dipropylamino)peroxysulfanylmethyl]-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one is sourced from PubChem (CID 59103235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).