2,4-dihydroxy-3-[3-[(1S,5S,10S)-10-hydroxy-10-(hydroxymethyl)-5-methyl-4-oxo-5-tricyclo[7.2.1.01,6]dodec-2-enyl]propanoylamino]benzoic acid

C24H29NO8 — CID 139588697

About 2,4-dihydroxy-3-[3-[(1S,5S,10S)-10-hydroxy-10-(hydroxymethyl)-5-methyl-4-oxo-5-tricyclo[7.2.1.01,6]dodec-2-enyl]propanoylamino]benzoic acid

2,4-dihydroxy-3-[3-[(1S,5S,10S)-10-hydroxy-10-(hydroxymethyl)-5-methyl-4-oxo-5-tricyclo[7.2.1.01,6]dodec-2-enyl]propanoylamino]benzoic acid (PubChem CID 139588697) has the molecular formula C24H29NO8 and a molecular weight of 459.50 g/mol. Its IUPAC name is 2,4-dihydroxy-3-[3-[(1S,5S,10S)-10-hydroxy-10-(hydroxymethyl)-5-methyl-4-oxo-5-tricyclo[7.2.1.01,6]dodec-2-enyl]propanoylamino]benzoic acid.

Molecular Properties

• Compound Name: 2,4-dihydroxy-3-[3-[(1S,5S,10S)-10-hydroxy-10-(hydroxymethyl)-5-methyl-4-oxo-5-tricyclo[7.2.1.01,6]dodec-2-enyl]propanoylamino]benzoic acid
• PubChem CID: 139588697
• Molecular Formula: C24H29NO8
• Molecular Weight: 459.50 g/mol
• Exact Mass: 459.19
• IUPAC Name: 2,4-dihydroxy-3-[3-[(1S,5S,10S)-10-hydroxy-10-(hydroxymethyl)-5-methyl-4-oxo-5-tricyclo[7.2.1.01,6]dodec-2-enyl]propanoylamino]benzoic acid
• SMILES: C[C@@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)C=C[C@@]23CC(CCC21)[C@](O)(CO)C3
• InChI: InChI=1S/C24H29NO8/c1-22(8-7-18(29)25-19-15(27)4-3-14(20(19)30)21(31)32)16-5-2-13-10-23(16,9-6-17(22)28)11-24(13,33)12-26/h3-4,6,9,13,16,26-27,30,33H,2,5,7-8,10-12H2,1H3,(H,25,29)(H,31,32)/t13?,16?,22-,23-,24+/m0/s1
• InChIKey: DOYWTHZZLFTNQH-DFOWYGNBSA-N
• XLogP: 2.19
• TPSA: 164.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.50
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-3-[3-[(1S,5S,10S)-10-hydroxy-10-(hydroxymethyl)-5-methyl-4-oxo-5-tricyclo[7.2.1.01,6]dodec-2-enyl]propanoylamino]benzoic acid?

The IUPAC name of 2,4-dihydroxy-3-[3-[(1S,5S,10S)-10-hydroxy-10-(hydroxymethyl)-5-methyl-4-oxo-5-tricyclo[7.2.1.01,6]dodec-2-enyl]propanoylamino]benzoic acid (CID 139588697) is 2,4-dihydroxy-3-[3-[(1S,5S,10S)-10-hydroxy-10-(hydroxymethyl)-5-methyl-4-oxo-5-tricyclo[7.2.1.01,6]dodec-2-enyl]propanoylamino]benzoic acid.

What is the SMILES notation for 2,4-dihydroxy-3-[3-[(1S,5S,10S)-10-hydroxy-10-(hydroxymethyl)-5-methyl-4-oxo-5-tricyclo[7.2.1.01,6]dodec-2-enyl]propanoylamino]benzoic acid?

The canonical SMILES for 2,4-dihydroxy-3-[3-[(1S,5S,10S)-10-hydroxy-10-(hydroxymethyl)-5-methyl-4-oxo-5-tricyclo[7.2.1.01,6]dodec-2-enyl]propanoylamino]benzoic acid is C[C@@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)C=C[C@@]23CC(CCC21)[C@](O)(CO)C3.

What is the InChIKey of 2,4-dihydroxy-3-[3-[(1S,5S,10S)-10-hydroxy-10-(hydroxymethyl)-5-methyl-4-oxo-5-tricyclo[7.2.1.01,6]dodec-2-enyl]propanoylamino]benzoic acid?

The InChIKey is DOYWTHZZLFTNQH-DFOWYGNBSA-N. The full InChI is InChI=1S/C24H29NO8/c1-22(8-7-18(29)25-19-15(27)4-3-14(20(19)30)21(31)32)16-5-2-13-10-23(16,9-6-17(22)28)11-24(13,33)12-26/h3-4,6,9,13,16,26-27,30,33H,2,5,7-8,10-12H2,1H3,(H,25,29)(H,31,32)/t13?,16?,22-,23-,24+/m0/s1.

What are the key properties of 2,4-dihydroxy-3-[3-[(1S,5S,10S)-10-hydroxy-10-(hydroxymethyl)-5-methyl-4-oxo-5-tricyclo[7.2.1.01,6]dodec-2-enyl]propanoylamino]benzoic acid?

2,4-dihydroxy-3-[3-[(1S,5S,10S)-10-hydroxy-10-(hydroxymethyl)-5-methyl-4-oxo-5-tricyclo[7.2.1.01,6]dodec-2-enyl]propanoylamino]benzoic acid has a molecular weight of 459.50 g/mol, XLogP of 2.19, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dihydroxy-3-[3-[(1S,5S,10S)-10-hydroxy-10-(hydroxymethyl)-5-methyl-4-oxo-5-tricyclo[7.2.1.01,6]dodec-2-enyl]propanoylamino]benzoic acid is sourced from PubChem (CID 139588697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).