[5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate

C40H47N2O9P — CID 10818709

About [5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate

[5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate (PubChem CID 10818709) has the molecular formula C40H47N2O9P and a molecular weight of 730.79 g/mol. Its IUPAC name is [5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
• PubChem CID: 10818709
• Molecular Formula: C40H47N2O9P
• Molecular Weight: 730.79 g/mol
• Exact Mass: 730.30
• IUPAC Name: [5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
• SMILES: CC(C)N(C(C)C)P(OCCC#N)OCc1ccc2c(c1)C(=O)OC21c2ccc(OC(=O)C(C)(C)C)cc2Oc2cc(OC(=O)C(C)(C)C)ccc21
• InChI: InChI=1S/C40H47N2O9P/c1-24(2)42(25(3)4)52(46-19-11-18-41)47-23-26-12-15-30-29(20-26)35(43)51-40(30)31-16-13-27(48-36(44)38(5,6)7)21-33(31)50-34-22-28(14-17-32(34)40)49-37(45)39(8,9)10/h12-17,20-22,24-25H,11,19,23H2,1-10H3
• InChIKey: ODLHCNSQMAPNQO-UHFFFAOYSA-N
• XLogP: 8.95
• TPSA: 133.62 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.79
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?

The IUPAC name of [5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate (CID 10818709) is [5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate is CC(C)N(C(C)C)P(OCCC#N)OCc1ccc2c(c1)C(=O)OC21c2ccc(OC(=O)C(C)(C)C)cc2Oc2cc(OC(=O)C(C)(C)C)ccc21.

What is the InChIKey of [5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?

The InChIKey is ODLHCNSQMAPNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N2O9P/c1-24(2)42(25(3)4)52(46-19-11-18-41)47-23-26-12-15-30-29(20-26)35(43)51-40(30)31-16-13-27(48-36(44)38(5,6)7)21-33(31)50-34-22-28(14-17-32(34)40)49-37(45)39(8,9)10/h12-17,20-22,24-25H,11,19,23H2,1-10H3.

What are the key properties of [5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?

[5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate has a molecular weight of 730.79 g/mol, XLogP of 8.95, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10818709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).