3',7'-bis(3-hydroxyazetidin-1-yl)-5',5'-dimethyl-1-oxospiro[2-benzofuran-3,10'-benzo[b][1]benzogermine]-5-carboxylic acid;ethane

C33H40GeN2O6 — CID 142301102

About 3',7'-bis(3-hydroxyazetidin-1-yl)-5',5'-dimethyl-1-oxospiro[2-benzofuran-3,10'-benzo[b][1]benzogermine]-5-carboxylic acid;ethane

3',7'-bis(3-hydroxyazetidin-1-yl)-5',5'-dimethyl-1-oxospiro[2-benzofuran-3,10'-benzo[b][1]benzogermine]-5-carboxylic acid;ethane (PubChem CID 142301102) has the molecular formula C33H40GeN2O6 and a molecular weight of 633.30 g/mol. Its IUPAC name is 3',7'-bis(3-hydroxyazetidin-1-yl)-5',5'-dimethyl-1-oxospiro[2-benzofuran-3,10'-benzo[b][1]benzogermine]-5-carboxylic acid;ethane.

Molecular Properties

• Compound Name: 3',7'-bis(3-hydroxyazetidin-1-yl)-5',5'-dimethyl-1-oxospiro[2-benzofuran-3,10'-benzo[b][1]benzogermine]-5-carboxylic acid;ethane
• PubChem CID: 142301102
• Molecular Formula: C33H40GeN2O6
• Molecular Weight: 633.30 g/mol
• Exact Mass: 634.21
• IUPAC Name: 3',7'-bis(3-hydroxyazetidin-1-yl)-5',5'-dimethyl-1-oxospiro[2-benzofuran-3,10'-benzo[b][1]benzogermine]-5-carboxylic acid;ethane
• SMILES: CC.CC.C[Ge]1(C)c2cc(N3CC(O)C3)ccc2C2(OC(=O)c3ccc(C(=O)O)cc32)c2ccc(N3CC(O)C3)cc21
• InChI: InChI=1S/C29H28GeN2O6.2C2H6/c1-30(2)25-10-17(31-12-19(33)13-31)4-7-22(25)29(23-8-5-18(11-26(23)30)32-14-20(34)15-32)24-9-16(27(35)36)3-6-21(24)28(37)38-29;2*1-2/h3-11,19-20,33-34H,12-15H2,1-2H3,(H,35,36);2*1-2H3
• InChIKey: SQXZRKBEUZGDGA-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 110.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.30
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3',7'-bis(3-hydroxyazetidin-1-yl)-5',5'-dimethyl-1-oxospiro[2-benzofuran-3,10'-benzo[b][1]benzogermine]-5-carboxylic acid;ethane?

The IUPAC name of 3',7'-bis(3-hydroxyazetidin-1-yl)-5',5'-dimethyl-1-oxospiro[2-benzofuran-3,10'-benzo[b][1]benzogermine]-5-carboxylic acid;ethane (CID 142301102) is 3',7'-bis(3-hydroxyazetidin-1-yl)-5',5'-dimethyl-1-oxospiro[2-benzofuran-3,10'-benzo[b][1]benzogermine]-5-carboxylic acid;ethane.

What is the SMILES notation for 3',7'-bis(3-hydroxyazetidin-1-yl)-5',5'-dimethyl-1-oxospiro[2-benzofuran-3,10'-benzo[b][1]benzogermine]-5-carboxylic acid;ethane?

The canonical SMILES for 3',7'-bis(3-hydroxyazetidin-1-yl)-5',5'-dimethyl-1-oxospiro[2-benzofuran-3,10'-benzo[b][1]benzogermine]-5-carboxylic acid;ethane is CC.CC.C[Ge]1(C)c2cc(N3CC(O)C3)ccc2C2(OC(=O)c3ccc(C(=O)O)cc32)c2ccc(N3CC(O)C3)cc21.

What is the InChIKey of 3',7'-bis(3-hydroxyazetidin-1-yl)-5',5'-dimethyl-1-oxospiro[2-benzofuran-3,10'-benzo[b][1]benzogermine]-5-carboxylic acid;ethane?

The InChIKey is SQXZRKBEUZGDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28GeN2O6.2C2H6/c1-30(2)25-10-17(31-12-19(33)13-31)4-7-22(25)29(23-8-5-18(11-26(23)30)32-14-20(34)15-32)24-9-16(27(35)36)3-6-21(24)28(37)38-29;2*1-2/h3-11,19-20,33-34H,12-15H2,1-2H3,(H,35,36);2*1-2H3.

What are the key properties of 3',7'-bis(3-hydroxyazetidin-1-yl)-5',5'-dimethyl-1-oxospiro[2-benzofuran-3,10'-benzo[b][1]benzogermine]-5-carboxylic acid;ethane?

3',7'-bis(3-hydroxyazetidin-1-yl)-5',5'-dimethyl-1-oxospiro[2-benzofuran-3,10'-benzo[b][1]benzogermine]-5-carboxylic acid;ethane has a molecular weight of 633.30 g/mol, XLogP of 3.40, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3',7'-bis(3-hydroxyazetidin-1-yl)-5',5'-dimethyl-1-oxospiro[2-benzofuran-3,10'-benzo[b][1]benzogermine]-5-carboxylic acid;ethane is sourced from PubChem (CID 142301102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).