2-[(2S)-2,6-diaminohexanoyl]oxy-2-hydroxyacetic acid;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one

C23H26N2O12 — CID 175338165

About 2-[(2S)-2,6-diaminohexanoyl]oxy-2-hydroxyacetic acid;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one

2-[(2S)-2,6-diaminohexanoyl]oxy-2-hydroxyacetic acid;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one (PubChem CID 175338165) has the molecular formula C23H26N2O12 and a molecular weight of 522.46 g/mol. Its IUPAC name is 2-[(2S)-2,6-diaminohexanoyl]oxy-2-hydroxyacetic acid;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one.

Molecular Properties

• Compound Name: 2-[(2S)-2,6-diaminohexanoyl]oxy-2-hydroxyacetic acid;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
• PubChem CID: 175338165
• Molecular Formula: C23H26N2O12
• Molecular Weight: 522.46 g/mol
• Exact Mass: 522.15
• IUPAC Name: 2-[(2S)-2,6-diaminohexanoyl]oxy-2-hydroxyacetic acid;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
• SMILES: NCCCC[C@H](N)C(=O)OC(O)C(=O)O.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
• InChI: InChI=1S/C15H10O7.C8H16N2O5/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;9-4-2-1-3-5(10)7(13)15-8(14)6(11)12/h1-5,16-19,21H;5,8,14H,1-4,9-10H2,(H,11,12)/t;5-,8?/m.0/s1
• InChIKey: PHOUDPMHISBZMY-AQSBCVMVSA-N
• XLogP: 0.38
• TPSA: 267.23 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	522.46
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2,6-diaminohexanoyl]oxy-2-hydroxyacetic acid;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one?

The IUPAC name of 2-[(2S)-2,6-diaminohexanoyl]oxy-2-hydroxyacetic acid;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one (CID 175338165) is 2-[(2S)-2,6-diaminohexanoyl]oxy-2-hydroxyacetic acid;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one.

What is the SMILES notation for 2-[(2S)-2,6-diaminohexanoyl]oxy-2-hydroxyacetic acid;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one?

The canonical SMILES for 2-[(2S)-2,6-diaminohexanoyl]oxy-2-hydroxyacetic acid;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one is NCCCC[C@H](N)C(=O)OC(O)C(=O)O.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12.

What is the InChIKey of 2-[(2S)-2,6-diaminohexanoyl]oxy-2-hydroxyacetic acid;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one?

The InChIKey is PHOUDPMHISBZMY-AQSBCVMVSA-N. The full InChI is InChI=1S/C15H10O7.C8H16N2O5/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;9-4-2-1-3-5(10)7(13)15-8(14)6(11)12/h1-5,16-19,21H;5,8,14H,1-4,9-10H2,(H,11,12)/t;5-,8?/m.0/s1.

What are the key properties of 2-[(2S)-2,6-diaminohexanoyl]oxy-2-hydroxyacetic acid;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one?

2-[(2S)-2,6-diaminohexanoyl]oxy-2-hydroxyacetic acid;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one has a molecular weight of 522.46 g/mol, XLogP of 0.38, 8 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2,6-diaminohexanoyl]oxy-2-hydroxyacetic acid;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one is sourced from PubChem (CID 175338165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).