tert-butyl N-[6-(methylamino)hexyl]carbamate;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbaldehyde

C33H38N2O8 — CID 169149903

About tert-butyl N-[6-(methylamino)hexyl]carbamate;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbaldehyde

tert-butyl N-[6-(methylamino)hexyl]carbamate;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbaldehyde (PubChem CID 169149903) has the molecular formula C33H38N2O8 and a molecular weight of 590.67 g/mol. Its IUPAC name is tert-butyl N-[6-(methylamino)hexyl]carbamate;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbaldehyde.

Molecular Properties

• Compound Name: tert-butyl N-[6-(methylamino)hexyl]carbamate;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbaldehyde
• PubChem CID: 169149903
• Molecular Formula: C33H38N2O8
• Molecular Weight: 590.67 g/mol
• Exact Mass: 590.26
• IUPAC Name: tert-butyl N-[6-(methylamino)hexyl]carbamate;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbaldehyde
• SMILES: CNCCCCCCNC(=O)OC(C)(C)C.O=Cc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21
• InChI: InChI=1S/C21H12O6.C12H26N2O2/c22-10-11-1-4-14-17(7-11)21(27-20(14)25)15-5-2-12(23)8-18(15)26-19-9-13(24)3-6-16(19)21;1-12(2,3)16-11(15)14-10-8-6-5-7-9-13-4/h1-10,23-24H;13H,5-10H2,1-4H3,(H,14,15)
• InChIKey: YDLVYKHZFONFDP-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 143.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.67
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(methylamino)hexyl]carbamate;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbaldehyde?

The IUPAC name of tert-butyl N-[6-(methylamino)hexyl]carbamate;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbaldehyde (CID 169149903) is tert-butyl N-[6-(methylamino)hexyl]carbamate;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbaldehyde.

What is the SMILES notation for tert-butyl N-[6-(methylamino)hexyl]carbamate;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbaldehyde?

The canonical SMILES for tert-butyl N-[6-(methylamino)hexyl]carbamate;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbaldehyde is CNCCCCCCNC(=O)OC(C)(C)C.O=Cc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21.

What is the InChIKey of tert-butyl N-[6-(methylamino)hexyl]carbamate;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbaldehyde?

The InChIKey is YDLVYKHZFONFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12O6.C12H26N2O2/c22-10-11-1-4-14-17(7-11)21(27-20(14)25)15-5-2-12(23)8-18(15)26-19-9-13(24)3-6-16(19)21;1-12(2,3)16-11(15)14-10-8-6-5-7-9-13-4/h1-10,23-24H;13H,5-10H2,1-4H3,(H,14,15).

What are the key properties of tert-butyl N-[6-(methylamino)hexyl]carbamate;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbaldehyde?

tert-butyl N-[6-(methylamino)hexyl]carbamate;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbaldehyde has a molecular weight of 590.67 g/mol, XLogP of 5.77, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-(methylamino)hexyl]carbamate;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbaldehyde is sourced from PubChem (CID 169149903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).