sodium bis((3S)-3-[4-(spiro[4.5]dec-9-en-9-ylmethoxy)phenyl]hex-4-ynoate)

C46H54NaO6- — CID 157077031

About sodium bis((3S)-3-[4-(spiro[4.5]dec-9-en-9-ylmethoxy)phenyl]hex-4-ynoate)

sodium bis((3S)-3-[4-(spiro[4.5]dec-9-en-9-ylmethoxy)phenyl]hex-4-ynoate) (PubChem CID 157077031) has the molecular formula C46H54NaO6- and a molecular weight of 725.92 g/mol. Its IUPAC name is sodium bis((3S)-3-[4-(spiro[4.5]dec-9-en-9-ylmethoxy)phenyl]hex-4-ynoate).

Molecular Properties

• Compound Name: sodium bis((3S)-3-[4-(spiro[4.5]dec-9-en-9-ylmethoxy)phenyl]hex-4-ynoate)
• PubChem CID: 157077031
• Molecular Formula: C46H54NaO6-
• Molecular Weight: 725.92 g/mol
• Exact Mass: 725.38
• IUPAC Name: sodium bis((3S)-3-[4-(spiro[4.5]dec-9-en-9-ylmethoxy)phenyl]hex-4-ynoate)
• SMILES: CC#C[C@@H](CC(=O)[O-])c1ccc(OCC2=CC3(CCCC3)CCC2)cc1.CC#C[C@@H](CC(=O)[O-])c1ccc(OCC2=CC3(CCCC3)CCC2)cc1.[Na+]
• InChI: InChI=1S/2C23H28O3.Na/c2*1-2-6-20(15-22(24)25)19-8-10-21(11-9-19)26-17-18-7-5-14-23(16-18)12-3-4-13-23;/h2*8-11,16,20H,3-5,7,12-15,17H2,1H3,(H,24,25);/q;;+1/p-2/t2*20-;/m00./s1
• InChIKey: ADBZARDTIPDUJL-WQXCQFITSA-L
• XLogP: 4.97
• TPSA: 98.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	725.92
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium bis((3S)-3-[4-(spiro[4.5]dec-9-en-9-ylmethoxy)phenyl]hex-4-ynoate)?

The IUPAC name of sodium bis((3S)-3-[4-(spiro[4.5]dec-9-en-9-ylmethoxy)phenyl]hex-4-ynoate) (CID 157077031) is sodium bis((3S)-3-[4-(spiro[4.5]dec-9-en-9-ylmethoxy)phenyl]hex-4-ynoate).

What is the SMILES notation for sodium bis((3S)-3-[4-(spiro[4.5]dec-9-en-9-ylmethoxy)phenyl]hex-4-ynoate)?

The canonical SMILES for sodium bis((3S)-3-[4-(spiro[4.5]dec-9-en-9-ylmethoxy)phenyl]hex-4-ynoate) is CC#C[C@@H](CC(=O)[O-])c1ccc(OCC2=CC3(CCCC3)CCC2)cc1.CC#C[C@@H](CC(=O)[O-])c1ccc(OCC2=CC3(CCCC3)CCC2)cc1.[Na+].

What is the InChIKey of sodium bis((3S)-3-[4-(spiro[4.5]dec-9-en-9-ylmethoxy)phenyl]hex-4-ynoate)?

The InChIKey is ADBZARDTIPDUJL-WQXCQFITSA-L. The full InChI is InChI=1S/2C23H28O3.Na/c2*1-2-6-20(15-22(24)25)19-8-10-21(11-9-19)26-17-18-7-5-14-23(16-18)12-3-4-13-23;/h2*8-11,16,20H,3-5,7,12-15,17H2,1H3,(H,24,25);/q;;+1/p-2/t2*20-;/m00./s1.

What are the key properties of sodium bis((3S)-3-[4-(spiro[4.5]dec-9-en-9-ylmethoxy)phenyl]hex-4-ynoate)?

sodium bis((3S)-3-[4-(spiro[4.5]dec-9-en-9-ylmethoxy)phenyl]hex-4-ynoate) has a molecular weight of 725.92 g/mol, XLogP of 4.97, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium bis((3S)-3-[4-(spiro[4.5]dec-9-en-9-ylmethoxy)phenyl]hex-4-ynoate) is sourced from PubChem (CID 157077031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).