disodium;[3-(3'-methoxy-2,4-diphenylspiro[bicyclo[3.3.1]non-2-ene-9,4'-dioxetane]-3'-yl)phenyl] phosphate

C29H27Na2O7P — CID 10393105

About disodium;[3-(3'-methoxy-2,4-diphenylspiro[bicyclo[3.3.1]non-2-ene-9,4'-dioxetane]-3'-yl)phenyl] phosphate

disodium;[3-(3'-methoxy-2,4-diphenylspiro[bicyclo[3.3.1]non-2-ene-9,4'-dioxetane]-3'-yl)phenyl] phosphate (PubChem CID 10393105) has the molecular formula C29H27Na2O7P and a molecular weight of 564.48 g/mol. Its IUPAC name is disodium;[3-(3'-methoxy-2,4-diphenylspiro[bicyclo[3.3.1]non-2-ene-9,4'-dioxetane]-3'-yl)phenyl] phosphate.

Molecular Properties

• Compound Name: disodium;[3-(3'-methoxy-2,4-diphenylspiro[bicyclo[3.3.1]non-2-ene-9,4'-dioxetane]-3'-yl)phenyl] phosphate
• PubChem CID: 10393105
• Molecular Formula: C29H27Na2O7P
• Molecular Weight: 564.48 g/mol
• Exact Mass: 564.13
• IUPAC Name: disodium;[3-(3'-methoxy-2,4-diphenylspiro[bicyclo[3.3.1]non-2-ene-9,4'-dioxetane]-3'-yl)phenyl] phosphate
• SMILES: COC1(c2cccc(OP(=O)([O-])[O-])c2)OOC12C1CCCC2C(c2ccccc2)C=C1c1ccccc1.[Na+].[Na+]
• InChI: InChI=1S/C29H29O7P.2Na/c1-33-29(22-14-8-15-23(18-22)34-37(30,31)32)28(35-36-29)26-16-9-17-27(28)25(21-12-6-3-7-13-21)19-24(26)20-10-4-2-5-11-20;;/h2-8,10-15,18-19,24,26-27H,9,16-17H2,1H3,(H2,30,31,32);;/q;2*+1/p-2
• InChIKey: VXGSULLDFWYMEI-UHFFFAOYSA-L
• XLogP: -1.30
• TPSA: 100.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.48
LogP ≤ 5	-1.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;[3-(3'-methoxy-2,4-diphenylspiro[bicyclo[3.3.1]non-2-ene-9,4'-dioxetane]-3'-yl)phenyl] phosphate?

The IUPAC name of disodium;[3-(3'-methoxy-2,4-diphenylspiro[bicyclo[3.3.1]non-2-ene-9,4'-dioxetane]-3'-yl)phenyl] phosphate (CID 10393105) is disodium;[3-(3'-methoxy-2,4-diphenylspiro[bicyclo[3.3.1]non-2-ene-9,4'-dioxetane]-3'-yl)phenyl] phosphate.

What is the SMILES notation for disodium;[3-(3'-methoxy-2,4-diphenylspiro[bicyclo[3.3.1]non-2-ene-9,4'-dioxetane]-3'-yl)phenyl] phosphate?

The canonical SMILES for disodium;[3-(3'-methoxy-2,4-diphenylspiro[bicyclo[3.3.1]non-2-ene-9,4'-dioxetane]-3'-yl)phenyl] phosphate is COC1(c2cccc(OP(=O)([O-])[O-])c2)OOC12C1CCCC2C(c2ccccc2)C=C1c1ccccc1.[Na+].[Na+].

What is the InChIKey of disodium;[3-(3'-methoxy-2,4-diphenylspiro[bicyclo[3.3.1]non-2-ene-9,4'-dioxetane]-3'-yl)phenyl] phosphate?

The InChIKey is VXGSULLDFWYMEI-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H29O7P.2Na/c1-33-29(22-14-8-15-23(18-22)34-37(30,31)32)28(35-36-29)26-16-9-17-27(28)25(21-12-6-3-7-13-21)19-24(26)20-10-4-2-5-11-20;;/h2-8,10-15,18-19,24,26-27H,9,16-17H2,1H3,(H2,30,31,32);;/q;2*+1/p-2.

What are the key properties of disodium;[3-(3'-methoxy-2,4-diphenylspiro[bicyclo[3.3.1]non-2-ene-9,4'-dioxetane]-3'-yl)phenyl] phosphate?

disodium;[3-(3'-methoxy-2,4-diphenylspiro[bicyclo[3.3.1]non-2-ene-9,4'-dioxetane]-3'-yl)phenyl] phosphate has a molecular weight of 564.48 g/mol, XLogP of -1.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[3-(3'-methoxy-2,4-diphenylspiro[bicyclo[3.3.1]non-2-ene-9,4'-dioxetane]-3'-yl)phenyl] phosphate is sourced from PubChem (CID 10393105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).