[4-(spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbonylamino)phenyl] (1'S,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate

C30H39NO3S4 — CID 18805144

About [4-(spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbonylamino)phenyl] (1'S,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate

[4-(spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbonylamino)phenyl] (1'S,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate (PubChem CID 18805144) has the molecular formula C30H39NO3S4 and a molecular weight of 589.91 g/mol. Its IUPAC name is [4-(spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbonylamino)phenyl] (1'S,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate.

Molecular Properties

• Compound Name: [4-(spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbonylamino)phenyl] (1'S,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate
• PubChem CID: 18805144
• Molecular Formula: C30H39NO3S4
• Molecular Weight: 589.91 g/mol
• Exact Mass: 589.18
• IUPAC Name: [4-(spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbonylamino)phenyl] (1'S,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate
• SMILES: O=C(Nc1ccc(OC(=O)C2C[C@@H]3CCC[C@@H](C2)C32SCCS2)cc1)C1CC2CCCC(C1)C21SCCS1
• InChI: InChI=1S/C30H39NO3S4/c32-27(19-15-21-3-1-4-22(16-19)29(21)35-11-12-36-29)31-25-7-9-26(10-8-25)34-28(33)20-17-23-5-2-6-24(18-20)30(23)37-13-14-38-30/h7-10,19-24H,1-6,11-18H2,(H,31,32)/t19?,21?,22?,23-,24-/m0/s1
• InChIKey: AHJIJEVMGWUOIM-VQLMYUJASA-N
• XLogP: 7.54
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.91
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbonylamino)phenyl] (1'S,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate?

The IUPAC name of [4-(spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbonylamino)phenyl] (1'S,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate (CID 18805144) is [4-(spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbonylamino)phenyl] (1'S,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate.

What is the SMILES notation for [4-(spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbonylamino)phenyl] (1'S,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate?

The canonical SMILES for [4-(spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbonylamino)phenyl] (1'S,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate is O=C(Nc1ccc(OC(=O)C2C[C@@H]3CCC[C@@H](C2)C32SCCS2)cc1)C1CC2CCCC(C1)C21SCCS1.

What is the InChIKey of [4-(spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbonylamino)phenyl] (1'S,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate?

The InChIKey is AHJIJEVMGWUOIM-VQLMYUJASA-N. The full InChI is InChI=1S/C30H39NO3S4/c32-27(19-15-21-3-1-4-22(16-19)29(21)35-11-12-36-29)31-25-7-9-26(10-8-25)34-28(33)20-17-23-5-2-6-24(18-20)30(23)37-13-14-38-30/h7-10,19-24H,1-6,11-18H2,(H,31,32)/t19?,21?,22?,23-,24-/m0/s1.

What are the key properties of [4-(spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbonylamino)phenyl] (1'S,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate?

[4-(spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbonylamino)phenyl] (1'S,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate has a molecular weight of 589.91 g/mol, XLogP of 7.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbonylamino)phenyl] (1'S,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate is sourced from PubChem (CID 18805144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).