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

C25H37NO5S — CID 59103228

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

(5S)-1'-[(dipropylamino)peroxysulfanylmethyl]-5,7',7'-trimethyl-5-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one (PubChem CID 59103228) has the molecular formula C25H37NO5S and a molecular weight of 463.64 g/mol. Its IUPAC name is (5S)-1'-[(dipropylamino)peroxysulfanylmethyl]-5,7',7'-trimethyl-5-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one.

Molecular Properties

• Compound Name: (5S)-1'-[(dipropylamino)peroxysulfanylmethyl]-5,7',7'-trimethyl-5-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one
• PubChem CID: 59103228
• Molecular Formula: C25H37NO5S
• Molecular Weight: 463.64 g/mol
• Exact Mass: 463.24
• IUPAC Name: (5S)-1'-[(dipropylamino)peroxysulfanylmethyl]-5,7',7'-trimethyl-5-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one
• SMILES: CCCN(CCC)OOSCC12CCC(CC13OC(=O)[C@](C)(c1ccccc1)O3)C2(C)C
• InChI: InChI=1S/C25H37NO5S/c1-6-15-26(16-7-2)30-31-32-18-24-14-13-20(22(24,3)4)17-25(24)28-21(27)23(5,29-25)19-11-9-8-10-12-19/h8-12,20H,6-7,13-18H2,1-5H3/t20?,23-,24?,25?/m0/s1
• InChIKey: KFBMTOZGKWPEAA-LRNALIEASA-N
• XLogP: 5.63
• TPSA: 57.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.64
LogP ≤ 5	5.63
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 (5S)-1'-[(dipropylamino)peroxysulfanylmethyl]-5,7',7'-trimethyl-5-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one?

The IUPAC name of (5S)-1'-[(dipropylamino)peroxysulfanylmethyl]-5,7',7'-trimethyl-5-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one (CID 59103228) is (5S)-1'-[(dipropylamino)peroxysulfanylmethyl]-5,7',7'-trimethyl-5-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one.

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

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

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

The InChIKey is KFBMTOZGKWPEAA-LRNALIEASA-N. The full InChI is InChI=1S/C25H37NO5S/c1-6-15-26(16-7-2)30-31-32-18-24-14-13-20(22(24,3)4)17-25(24)28-21(27)23(5,29-25)19-11-9-8-10-12-19/h8-12,20H,6-7,13-18H2,1-5H3/t20?,23-,24?,25?/m0/s1.

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

(5S)-1'-[(dipropylamino)peroxysulfanylmethyl]-5,7',7'-trimethyl-5-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one has a molecular weight of 463.64 g/mol, XLogP of 5.63, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-1'-[(dipropylamino)peroxysulfanylmethyl]-5,7',7'-trimethyl-5-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one is sourced from PubChem (CID 59103228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).