1-[2',7'-dichloro-6'-(methoxymethoxy)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]azetidine-3-carboxylic acid

C31H27Cl2NO9 — CID 138489656

About 1-[2',7'-dichloro-6'-(methoxymethoxy)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]azetidine-3-carboxylic acid

1-[2',7'-dichloro-6'-(methoxymethoxy)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]azetidine-3-carboxylic acid (PubChem CID 138489656) has the molecular formula C31H27Cl2NO9 and a molecular weight of 628.46 g/mol. Its IUPAC name is 1-[2',7'-dichloro-6'-(methoxymethoxy)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2',7'-dichloro-6'-(methoxymethoxy)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]azetidine-3-carboxylic acid
• PubChem CID: 138489656
• Molecular Formula: C31H27Cl2NO9
• Molecular Weight: 628.46 g/mol
• Exact Mass: 627.11
• IUPAC Name: 1-[2',7'-dichloro-6'-(methoxymethoxy)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]azetidine-3-carboxylic acid
• SMILES: COCOc1cc2c(cc1Cl)C1(OC(=O)c3cc(C(=O)OC(C)(C)C)ccc31)c1cc(Cl)c(N3CC(C(=O)O)C3)cc1O2
• InChI: InChI=1S/C31H27Cl2NO9/c1-30(2,3)42-28(37)15-5-6-18-17(7-15)29(38)43-31(18)19-8-21(32)23(34-12-16(13-34)27(35)36)10-24(19)41-25-11-26(40-14-39-4)22(33)9-20(25)31/h5-11,16H,12-14H2,1-4H3,(H,35,36)
• InChIKey: VGXUDBSMUKOKEG-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 120.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.46
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2',7'-dichloro-6'-(methoxymethoxy)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[2',7'-dichloro-6'-(methoxymethoxy)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]azetidine-3-carboxylic acid (CID 138489656) is 1-[2',7'-dichloro-6'-(methoxymethoxy)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[2',7'-dichloro-6'-(methoxymethoxy)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[2',7'-dichloro-6'-(methoxymethoxy)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]azetidine-3-carboxylic acid is COCOc1cc2c(cc1Cl)C1(OC(=O)c3cc(C(=O)OC(C)(C)C)ccc31)c1cc(Cl)c(N3CC(C(=O)O)C3)cc1O2.

What is the InChIKey of 1-[2',7'-dichloro-6'-(methoxymethoxy)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]azetidine-3-carboxylic acid?

The InChIKey is VGXUDBSMUKOKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Cl2NO9/c1-30(2,3)42-28(37)15-5-6-18-17(7-15)29(38)43-31(18)19-8-21(32)23(34-12-16(13-34)27(35)36)10-24(19)41-25-11-26(40-14-39-4)22(33)9-20(25)31/h5-11,16H,12-14H2,1-4H3,(H,35,36).

What are the key properties of 1-[2',7'-dichloro-6'-(methoxymethoxy)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]azetidine-3-carboxylic acid?

1-[2',7'-dichloro-6'-(methoxymethoxy)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]azetidine-3-carboxylic acid has a molecular weight of 628.46 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2',7'-dichloro-6'-(methoxymethoxy)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]azetidine-3-carboxylic acid is sourced from PubChem (CID 138489656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).