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

C27H39NO5S — CID 59103234

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

(5S)-1'-[(dipropylamino)peroxysulfanylmethyl]-7',7'-dimethyl-5-phenyl-5-prop-2-enylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one (PubChem CID 59103234) has the molecular formula C27H39NO5S and a molecular weight of 489.68 g/mol. Its IUPAC name is (5S)-1'-[(dipropylamino)peroxysulfanylmethyl]-7',7'-dimethyl-5-phenyl-5-prop-2-enylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one.

Molecular Properties

• Compound Name: (5S)-1'-[(dipropylamino)peroxysulfanylmethyl]-7',7'-dimethyl-5-phenyl-5-prop-2-enylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one
• PubChem CID: 59103234
• Molecular Formula: C27H39NO5S
• Molecular Weight: 489.68 g/mol
• Exact Mass: 489.25
• IUPAC Name: (5S)-1'-[(dipropylamino)peroxysulfanylmethyl]-7',7'-dimethyl-5-phenyl-5-prop-2-enylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one
• SMILES: C=CC[C@@]1(c2ccccc2)OC2(CC3CCC2(CSOON(CCC)CCC)C3(C)C)OC1=O
• InChI: InChI=1S/C27H39NO5S/c1-6-15-26(21-12-10-9-11-13-21)23(29)30-27(31-26)19-22-14-16-25(27,24(22,4)5)20-34-33-32-28(17-7-2)18-8-3/h6,9-13,22H,1,7-8,14-20H2,2-5H3/t22?,25?,26-,27?/m0/s1
• InChIKey: QTXBMBHSNKPAJY-RAZDXMRRSA-N
• XLogP: 6.19
• TPSA: 57.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.68
LogP ≤ 5	6.19
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': 'isolated_alkene', '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]-7',7'-dimethyl-5-phenyl-5-prop-2-enylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one?

The IUPAC name of (5S)-1'-[(dipropylamino)peroxysulfanylmethyl]-7',7'-dimethyl-5-phenyl-5-prop-2-enylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one (CID 59103234) is (5S)-1'-[(dipropylamino)peroxysulfanylmethyl]-7',7'-dimethyl-5-phenyl-5-prop-2-enylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one.

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

The canonical SMILES for (5S)-1'-[(dipropylamino)peroxysulfanylmethyl]-7',7'-dimethyl-5-phenyl-5-prop-2-enylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one is C=CC[C@@]1(c2ccccc2)OC2(CC3CCC2(CSOON(CCC)CCC)C3(C)C)OC1=O.

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

The InChIKey is QTXBMBHSNKPAJY-RAZDXMRRSA-N. The full InChI is InChI=1S/C27H39NO5S/c1-6-15-26(21-12-10-9-11-13-21)23(29)30-27(31-26)19-22-14-16-25(27,24(22,4)5)20-34-33-32-28(17-7-2)18-8-3/h6,9-13,22H,1,7-8,14-20H2,2-5H3/t22?,25?,26-,27?/m0/s1.

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

(5S)-1'-[(dipropylamino)peroxysulfanylmethyl]-7',7'-dimethyl-5-phenyl-5-prop-2-enylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one has a molecular weight of 489.68 g/mol, XLogP of 6.19, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-1'-[(dipropylamino)peroxysulfanylmethyl]-7',7'-dimethyl-5-phenyl-5-prop-2-enylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one is sourced from PubChem (CID 59103234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).