(2S)-2,6-diaminohexanoic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;isothiocyanic acid

C27H27N3O7S — CID 174188593

About (2S)-2,6-diaminohexanoic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;isothiocyanic acid

(2S)-2,6-diaminohexanoic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;isothiocyanic acid (PubChem CID 174188593) has the molecular formula C27H27N3O7S and a molecular weight of 537.59 g/mol. Its IUPAC name is (2S)-2,6-diaminohexanoic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;isothiocyanic acid.

Molecular Properties

• Compound Name: (2S)-2,6-diaminohexanoic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;isothiocyanic acid
• PubChem CID: 174188593
• Molecular Formula: C27H27N3O7S
• Molecular Weight: 537.59 g/mol
• Exact Mass: 537.16
• IUPAC Name: (2S)-2,6-diaminohexanoic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;isothiocyanic acid
• SMILES: N=C=S.NCCCC[C@H](N)C(=O)O.O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21
• InChI: InChI=1S/C20H12O5.C6H14N2O2.CHNS/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20;7-4-2-1-3-5(8)6(9)10;2-1-3/h1-10,21-22H;5H,1-4,7-8H2,(H,9,10);2H/t;5-;/m.0./s1
• InChIKey: GFRIJXJOVHEBSW-NXAOXGSFSA-N
• XLogP: 3.86
• TPSA: 189.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.59
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diaminohexanoic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;isothiocyanic acid?

The IUPAC name of (2S)-2,6-diaminohexanoic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;isothiocyanic acid (CID 174188593) is (2S)-2,6-diaminohexanoic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;isothiocyanic acid.

What is the SMILES notation for (2S)-2,6-diaminohexanoic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;isothiocyanic acid?

The canonical SMILES for (2S)-2,6-diaminohexanoic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;isothiocyanic acid is N=C=S.NCCCC[C@H](N)C(=O)O.O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21.

What is the InChIKey of (2S)-2,6-diaminohexanoic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;isothiocyanic acid?

The InChIKey is GFRIJXJOVHEBSW-NXAOXGSFSA-N. The full InChI is InChI=1S/C20H12O5.C6H14N2O2.CHNS/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20;7-4-2-1-3-5(8)6(9)10;2-1-3/h1-10,21-22H;5H,1-4,7-8H2,(H,9,10);2H/t;5-;/m.0./s1.

What are the key properties of (2S)-2,6-diaminohexanoic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;isothiocyanic acid?

(2S)-2,6-diaminohexanoic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;isothiocyanic acid has a molecular weight of 537.59 g/mol, XLogP of 3.86, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,6-diaminohexanoic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;isothiocyanic acid is sourced from PubChem (CID 174188593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).