[6'-(2,2-dimethylpropanoyloxy)-6-[6-hydroxyhexoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate

C42H49F3NO12P — CID 59205880

About [6'-(2,2-dimethylpropanoyloxy)-6-[6-hydroxyhexoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate

[6'-(2,2-dimethylpropanoyloxy)-6-[6-hydroxyhexoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate (PubChem CID 59205880) has the molecular formula C42H49F3NO12P and a molecular weight of 847.82 g/mol. Its IUPAC name is [6'-(2,2-dimethylpropanoyloxy)-6-[6-hydroxyhexoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [6'-(2,2-dimethylpropanoyloxy)-6-[6-hydroxyhexoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
• PubChem CID: 59205880
• Molecular Formula: C42H49F3NO12P
• Molecular Weight: 847.82 g/mol
• Exact Mass: 847.29
• IUPAC Name: [6'-(2,2-dimethylpropanoyloxy)-6-[6-hydroxyhexoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)Oc1ccc2c(c1)Oc1cc(OC(=O)C(C)(C)C)ccc1C21OC(=O)c2ccc(P(=O)(OCCCCCCO)OCCCCNC(=O)C(F)(F)F)cc21
• InChI: InChI=1S/C42H49F3NO12P/c1-39(2,3)37(50)55-26-13-17-30-33(23-26)57-34-24-27(56-38(51)40(4,5)6)14-18-31(34)41(30)32-25-28(15-16-29(32)35(48)58-41)59(52,53-21-11-8-7-10-20-47)54-22-12-9-19-46-36(49)42(43,44)45/h13-18,23-25,47H,7-12,19-22H2,1-6H3,(H,46,49)
• InChIKey: VYOVLTLNDOCTTR-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 172.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.82
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 [6'-(2,2-dimethylpropanoyloxy)-6-[6-hydroxyhexoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?

The IUPAC name of [6'-(2,2-dimethylpropanoyloxy)-6-[6-hydroxyhexoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate (CID 59205880) is [6'-(2,2-dimethylpropanoyloxy)-6-[6-hydroxyhexoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [6'-(2,2-dimethylpropanoyloxy)-6-[6-hydroxyhexoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [6'-(2,2-dimethylpropanoyloxy)-6-[6-hydroxyhexoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc2c(c1)Oc1cc(OC(=O)C(C)(C)C)ccc1C21OC(=O)c2ccc(P(=O)(OCCCCCCO)OCCCCNC(=O)C(F)(F)F)cc21.

What is the InChIKey of [6'-(2,2-dimethylpropanoyloxy)-6-[6-hydroxyhexoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?

The InChIKey is VYOVLTLNDOCTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49F3NO12P/c1-39(2,3)37(50)55-26-13-17-30-33(23-26)57-34-24-27(56-38(51)40(4,5)6)14-18-31(34)41(30)32-25-28(15-16-29(32)35(48)58-41)59(52,53-21-11-8-7-10-20-47)54-22-12-9-19-46-36(49)42(43,44)45/h13-18,23-25,47H,7-12,19-22H2,1-6H3,(H,46,49).

What are the key properties of [6'-(2,2-dimethylpropanoyloxy)-6-[6-hydroxyhexoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?

[6'-(2,2-dimethylpropanoyloxy)-6-[6-hydroxyhexoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate has a molecular weight of 847.82 g/mol, XLogP of 8.02, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [6'-(2,2-dimethylpropanoyloxy)-6-[6-hydroxyhexoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 59205880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).