2,4-dihydroxy-3-[3-[(1S,5S,6R,8S,9R)-9-hydroxy-5,9-dimethyl-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]benzoic acid

C24H29NO7 — CID 46885917

IUPAC2,4-dihydroxy-3-[3-[(1S,5S,6R,8S,9R)-9-hydroxy-5,9-dimethyl-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]benzoic acid
SMILESC[C@@]1(O)C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@@H]1CC3
InChIInChI=1S/C24H29NO7/c1-22(8-7-18(28)25-19-15(26)4-3-14(20(19)29)21(30)31)16-11-13-5-9-24(16,10-6-17(22)27)12-23(13,2)32/h3-4,6,10,13,16,26,29,32H,5,7-9,11-12H2,1-2H3,(H,25,28)(H,30,31)/t13-,16-,22-,23+,24+/m0/s1
InChIKeyPNAZDWJMYGFNNJ-NAXDPANMSA-N
MW443.50 g/mol
LogP3.22
Rot. Bonds5

About 2,4-dihydroxy-3-[3-[(1S,5S,6R,8S,9R)-9-hydroxy-5,9-dimethyl-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]benzoic acid

2,4-dihydroxy-3-[3-[(1S,5S,6R,8S,9R)-9-hydroxy-5,9-dimethyl-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]benzoic acid (PubChem CID 46885917) has the molecular formula C24H29NO7 and a molecular weight of 443.50 g/mol. Its IUPAC name is 2,4-dihydroxy-3-[3-[(1S,5S,6R,8S,9R)-9-hydroxy-5,9-dimethyl-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]benzoic acid.

Molecular Properties

Compound Name2,4-dihydroxy-3-[3-[(1S,5S,6R,8S,9R)-9-hydroxy-5,9-dimethyl-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]benzoic acid
PubChem CID46885917
Molecular FormulaC24H29NO7
Molecular Weight443.50 g/mol
Exact Mass443.19
IUPAC Name2,4-dihydroxy-3-[3-[(1S,5S,6R,8S,9R)-9-hydroxy-5,9-dimethyl-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]benzoic acid
SMILESC[C@@]1(O)C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@@H]1CC3
InChIInChI=1S/C24H29NO7/c1-22(8-7-18(28)25-19-15(26)4-3-14(20(19)29)21(30)31)16-11-13-5-9-24(16,10-6-17(22)27)12-23(13,2)32/h3-4,6,10,13,16,26,29,32H,5,7-9,11-12H2,1-2H3,(H,25,28)(H,30,31)/t13-,16-,22-,23+,24+/m0/s1
InChIKeyPNAZDWJMYGFNNJ-NAXDPANMSA-N
XLogP3.22
TPSA144.16 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-3-[3-[(1S,5S,6R,8S,9R)-9-hydroxy-5,9-dimethyl-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]benzoic acid?
The IUPAC name of 2,4-dihydroxy-3-[3-[(1S,5S,6R,8S,9R)-9-hydroxy-5,9-dimethyl-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]benzoic acid (CID 46885917) is 2,4-dihydroxy-3-[3-[(1S,5S,6R,8S,9R)-9-hydroxy-5,9-dimethyl-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]benzoic acid.
What is the SMILES notation for 2,4-dihydroxy-3-[3-[(1S,5S,6R,8S,9R)-9-hydroxy-5,9-dimethyl-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]benzoic acid?
The canonical SMILES for 2,4-dihydroxy-3-[3-[(1S,5S,6R,8S,9R)-9-hydroxy-5,9-dimethyl-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]benzoic acid is C[C@@]1(O)C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@@H]1CC3.
What is the InChIKey of 2,4-dihydroxy-3-[3-[(1S,5S,6R,8S,9R)-9-hydroxy-5,9-dimethyl-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]benzoic acid?
The InChIKey is PNAZDWJMYGFNNJ-NAXDPANMSA-N. The full InChI is InChI=1S/C24H29NO7/c1-22(8-7-18(28)25-19-15(26)4-3-14(20(19)29)21(30)31)16-11-13-5-9-24(16,10-6-17(22)27)12-23(13,2)32/h3-4,6,10,13,16,26,29,32H,5,7-9,11-12H2,1-2H3,(H,25,28)(H,30,31)/t13-,16-,22-,23+,24+/m0/s1.
What are the key properties of 2,4-dihydroxy-3-[3-[(1S,5S,6R,8S,9R)-9-hydroxy-5,9-dimethyl-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]benzoic acid?
2,4-dihydroxy-3-[3-[(1S,5S,6R,8S,9R)-9-hydroxy-5,9-dimethyl-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]benzoic acid has a molecular weight of 443.50 g/mol, XLogP of 3.22, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-3-[3-[(1S,5S,6R,8S,9R)-9-hydroxy-5,9-dimethyl-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]benzoic acid is sourced from PubChem (CID 46885917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).