disodium;[2-chloro-5-(3-phenoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] dihydrogen phosphate

C26H28ClNa2O7P+2 — CID 162321149

About disodium;[2-chloro-5-(3-phenoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] dihydrogen phosphate

disodium;[2-chloro-5-(3-phenoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] dihydrogen phosphate (PubChem CID 162321149) has the molecular formula C26H28ClNa2O7P+2 and a molecular weight of 564.91 g/mol. Its IUPAC name is disodium;[2-chloro-5-(3-phenoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: disodium;[2-chloro-5-(3-phenoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] dihydrogen phosphate
• PubChem CID: 162321149
• Molecular Formula: C26H28ClNa2O7P+2
• Molecular Weight: 564.91 g/mol
• Exact Mass: 564.10
• IUPAC Name: disodium;[2-chloro-5-(3-phenoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] dihydrogen phosphate
• SMILES: O=P(O)(O)Oc1cc(C2(Oc3ccccc3)OOC23C2CCCC3C3=C(CCCC3)C2)ccc1Cl.[Na+].[Na+]
• InChI: InChI=1S/C26H28ClO7P.2Na/c27-23-14-13-19(16-24(23)32-35(28,29)30)26(31-20-9-2-1-3-10-20)25(33-34-26)18-8-6-12-22(25)21-11-5-4-7-17(21)15-18;;/h1-3,9-10,13-14,16,18,22H,4-8,11-12,15H2,(H2,28,29,30);;/q;2*+1
• InChIKey: JRJCIHNRIYESJA-UHFFFAOYSA-N
• XLogP: 0.44
• TPSA: 94.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.91
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;[2-chloro-5-(3-phenoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] dihydrogen phosphate?

The IUPAC name of disodium;[2-chloro-5-(3-phenoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] dihydrogen phosphate (CID 162321149) is disodium;[2-chloro-5-(3-phenoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] dihydrogen phosphate.

What is the SMILES notation for disodium;[2-chloro-5-(3-phenoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] dihydrogen phosphate?

The canonical SMILES for disodium;[2-chloro-5-(3-phenoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] dihydrogen phosphate is O=P(O)(O)Oc1cc(C2(Oc3ccccc3)OOC23C2CCCC3C3=C(CCCC3)C2)ccc1Cl.[Na+].[Na+].

What is the InChIKey of disodium;[2-chloro-5-(3-phenoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] dihydrogen phosphate?

The InChIKey is JRJCIHNRIYESJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClO7P.2Na/c27-23-14-13-19(16-24(23)32-35(28,29)30)26(31-20-9-2-1-3-10-20)25(33-34-26)18-8-6-12-22(25)21-11-5-4-7-17(21)15-18;;/h1-3,9-10,13-14,16,18,22H,4-8,11-12,15H2,(H2,28,29,30);;/q;2*+1.

What are the key properties of disodium;[2-chloro-5-(3-phenoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] dihydrogen phosphate?

disodium;[2-chloro-5-(3-phenoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] dihydrogen phosphate has a molecular weight of 564.91 g/mol, XLogP of 0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[2-chloro-5-(3-phenoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] dihydrogen phosphate is sourced from PubChem (CID 162321149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).