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

C26H39NO5S — CID 59103221

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

(5R)-5-benzyl-1'-[(dipropylamino)peroxysulfanylmethyl]-5,7',7'-trimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one (PubChem CID 59103221) has the molecular formula C26H39NO5S and a molecular weight of 477.67 g/mol. Its IUPAC name is (5R)-5-benzyl-1'-[(dipropylamino)peroxysulfanylmethyl]-5,7',7'-trimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one.

Molecular Properties

• Compound Name: (5R)-5-benzyl-1'-[(dipropylamino)peroxysulfanylmethyl]-5,7',7'-trimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one
• PubChem CID: 59103221
• Molecular Formula: C26H39NO5S
• Molecular Weight: 477.67 g/mol
• Exact Mass: 477.25
• IUPAC Name: (5R)-5-benzyl-1'-[(dipropylamino)peroxysulfanylmethyl]-5,7',7'-trimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one
• SMILES: CCCN(CCC)OOSCC12CCC(CC13OC(=O)[C@@](C)(Cc1ccccc1)O3)C2(C)C
• InChI: InChI=1S/C26H39NO5S/c1-6-15-27(16-7-2)31-32-33-19-25-14-13-21(23(25,3)4)18-26(25)29-22(28)24(5,30-26)17-20-11-9-8-10-12-20/h8-12,21H,6-7,13-19H2,1-5H3/t21?,24-,25?,26?/m1/s1
• InChIKey: QAWTWAPLZQRCGL-OCZHJASCSA-N
• XLogP: 5.72
• TPSA: 57.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.67
LogP ≤ 5	5.72
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]-5,7',7'-trimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one?

The IUPAC name of (5R)-5-benzyl-1'-[(dipropylamino)peroxysulfanylmethyl]-5,7',7'-trimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one (CID 59103221) is (5R)-5-benzyl-1'-[(dipropylamino)peroxysulfanylmethyl]-5,7',7'-trimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one.

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

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

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

The InChIKey is QAWTWAPLZQRCGL-OCZHJASCSA-N. The full InChI is InChI=1S/C26H39NO5S/c1-6-15-27(16-7-2)31-32-33-19-25-14-13-21(23(25,3)4)18-26(25)29-22(28)24(5,30-26)17-20-11-9-8-10-12-20/h8-12,21H,6-7,13-19H2,1-5H3/t21?,24-,25?,26?/m1/s1.

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

(5R)-5-benzyl-1'-[(dipropylamino)peroxysulfanylmethyl]-5,7',7'-trimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one has a molecular weight of 477.67 g/mol, XLogP of 5.72, 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]-5,7',7'-trimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one is sourced from PubChem (CID 59103221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).