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

C25H31NO8 — CID 54586932

IUPACmethyl 2,4-dihydroxy-3-[3-[(5S)-10-hydroxy-10-(hydroxymethyl)-5-methyl-4-oxo-5-tricyclo[7.2.1.01,6]dodec-2-enyl]propanoylamino]benzoate
SMILESCOC(=O)c1ccc(O)c(NC(=O)CC[C@]2(C)C(=O)C=CC34CC(CCC32)C(O)(CO)C4)c1O
InChIInChI=1S/C25H31NO8/c1-23(9-8-19(30)26-20-16(28)5-4-15(21(20)31)22(32)34-2)17-6-3-14-11-24(17,10-7-18(23)29)12-25(14,33)13-27/h4-5,7,10,14,17,27-28,31,33H,3,6,8-9,11-13H2,1-2H3,(H,26,30)/t14?,17?,23-,24?,25?/m0/s1
InChIKeyLNVBATHWLFVZRW-HURMGZDQSA-N
MW473.52 g/mol
LogP2.28
Rot. Bonds6

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

methyl 2,4-dihydroxy-3-[3-[(5S)-10-hydroxy-10-(hydroxymethyl)-5-methyl-4-oxo-5-tricyclo[7.2.1.01,6]dodec-2-enyl]propanoylamino]benzoate (PubChem CID 54586932) has the molecular formula C25H31NO8 and a molecular weight of 473.52 g/mol. Its IUPAC name is methyl 2,4-dihydroxy-3-[3-[(5S)-10-hydroxy-10-(hydroxymethyl)-5-methyl-4-oxo-5-tricyclo[7.2.1.01,6]dodec-2-enyl]propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2,4-dihydroxy-3-[3-[(5S)-10-hydroxy-10-(hydroxymethyl)-5-methyl-4-oxo-5-tricyclo[7.2.1.01,6]dodec-2-enyl]propanoylamino]benzoate
PubChem CID54586932
Molecular FormulaC25H31NO8
Molecular Weight473.52 g/mol
Exact Mass473.20
IUPAC Namemethyl 2,4-dihydroxy-3-[3-[(5S)-10-hydroxy-10-(hydroxymethyl)-5-methyl-4-oxo-5-tricyclo[7.2.1.01,6]dodec-2-enyl]propanoylamino]benzoate
SMILESCOC(=O)c1ccc(O)c(NC(=O)CC[C@]2(C)C(=O)C=CC34CC(CCC32)C(O)(CO)C4)c1O
InChIInChI=1S/C25H31NO8/c1-23(9-8-19(30)26-20-16(28)5-4-15(21(20)31)22(32)34-2)17-6-3-14-11-24(17,10-7-18(23)29)12-25(14,33)13-27/h4-5,7,10,14,17,27-28,31,33H,3,6,8-9,11-13H2,1-2H3,(H,26,30)/t14?,17?,23-,24?,25?/m0/s1
InChIKeyLNVBATHWLFVZRW-HURMGZDQSA-N
XLogP2.28
TPSA153.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 52.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2,4-dihydroxy-3-[3-[(5S)-10-hydroxy-10-(hydroxymethyl)-5-methyl-4-oxo-5-tricyclo[7.2.1.01,6]dodec-2-enyl]propanoylamino]benzoate with MolForge

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Related Compounds

methyl 3-[3-[(1S,5S,7S,9R)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoate
CID 54584997
3-[3-[(1S,5S,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl](113C)propanoylamino]-2,4-dihydroxy(3,5-13C2)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 101454486
3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzamide
CID 25111663
2,4-dihydroxy-3-[3-[(5S,6R)-5-methyl-4-oxo-5-tetracyclo[7.3.1.17,11.01,6]tetradec-2-enyl]propanoylamino]benzoic acid
CID 102318474
2,4-dihydroxy-3-[3-[(5R,6S,9S,11R)-5-methyl-4-oxo-5-tetracyclo[7.3.1.17,11.01,6]tetradec-2-enyl]propanoylamino]benzoic acid
CID 25111815
2,4-dihydroxy-3-[3-[(5S)-5-methyl-4-oxo-5-tetracyclo[7.3.1.17,11.01,6]tetradec-2-enyl]propanoylamino]benzoic acid
CID 16755691
2-[[3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoyl]amino]acetic acid
CID 170456046
2,4-dihydroxy-3-[3-[(5S)-5-methyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]benzoic acid
CID 134839875
2,4-dihydroxy-3-[3-[(1R,5S,8R)-11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]benzoic acid
CID 134828048
[2,4-dihydroxy-3-[3-[(1S,5S,8S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]phenyl] formate
CID 88857664
N-(2,6-dihydroxy-3-methylphenyl)-3-[(5S,13S)-5,9,13-trimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanamide
CID 58130676
3-[3-[(1S)-1,4-dimethyl-2-oxocyclohex-3-en-1-yl]propanoylamino]-2,4-dihydroxybenzoic acid
CID 25111816

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dihydroxy-3-[3-[(5S)-10-hydroxy-10-(hydroxymethyl)-5-methyl-4-oxo-5-tricyclo[7.2.1.01,6]dodec-2-enyl]propanoylamino]benzoate?
The IUPAC name of methyl 2,4-dihydroxy-3-[3-[(5S)-10-hydroxy-10-(hydroxymethyl)-5-methyl-4-oxo-5-tricyclo[7.2.1.01,6]dodec-2-enyl]propanoylamino]benzoate (CID 54586932) is methyl 2,4-dihydroxy-3-[3-[(5S)-10-hydroxy-10-(hydroxymethyl)-5-methyl-4-oxo-5-tricyclo[7.2.1.01,6]dodec-2-enyl]propanoylamino]benzoate.
What is the SMILES notation for methyl 2,4-dihydroxy-3-[3-[(5S)-10-hydroxy-10-(hydroxymethyl)-5-methyl-4-oxo-5-tricyclo[7.2.1.01,6]dodec-2-enyl]propanoylamino]benzoate?
The canonical SMILES for methyl 2,4-dihydroxy-3-[3-[(5S)-10-hydroxy-10-(hydroxymethyl)-5-methyl-4-oxo-5-tricyclo[7.2.1.01,6]dodec-2-enyl]propanoylamino]benzoate is COC(=O)c1ccc(O)c(NC(=O)CC[C@]2(C)C(=O)C=CC34CC(CCC32)C(O)(CO)C4)c1O.
What is the InChIKey of methyl 2,4-dihydroxy-3-[3-[(5S)-10-hydroxy-10-(hydroxymethyl)-5-methyl-4-oxo-5-tricyclo[7.2.1.01,6]dodec-2-enyl]propanoylamino]benzoate?
The InChIKey is LNVBATHWLFVZRW-HURMGZDQSA-N. The full InChI is InChI=1S/C25H31NO8/c1-23(9-8-19(30)26-20-16(28)5-4-15(21(20)31)22(32)34-2)17-6-3-14-11-24(17,10-7-18(23)29)12-25(14,33)13-27/h4-5,7,10,14,17,27-28,31,33H,3,6,8-9,11-13H2,1-2H3,(H,26,30)/t14?,17?,23-,24?,25?/m0/s1.
What are the key properties of methyl 2,4-dihydroxy-3-[3-[(5S)-10-hydroxy-10-(hydroxymethyl)-5-methyl-4-oxo-5-tricyclo[7.2.1.01,6]dodec-2-enyl]propanoylamino]benzoate?
methyl 2,4-dihydroxy-3-[3-[(5S)-10-hydroxy-10-(hydroxymethyl)-5-methyl-4-oxo-5-tricyclo[7.2.1.01,6]dodec-2-enyl]propanoylamino]benzoate has a molecular weight of 473.52 g/mol, XLogP of 2.28, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dihydroxy-3-[3-[(5S)-10-hydroxy-10-(hydroxymethyl)-5-methyl-4-oxo-5-tricyclo[7.2.1.01,6]dodec-2-enyl]propanoylamino]benzoate is sourced from PubChem (CID 54586932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).