[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

C24H27NO6 — CID 88857664

IUPAC[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
SMILESC=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(OC=O)c4O)C2C[C@@H]1CC3
InChIInChI=1S/C24H27NO6/c1-14-12-24-9-5-15(14)11-18(24)23(2,19(28)6-10-24)8-7-20(29)25-21-16(27)3-4-17(22(21)30)31-13-26/h3-4,6,10,13,15,18,27,30H,1,5,7-9,11-12H2,2H3,(H,25,29)/t15-,18?,23-,24+/m0/s1
InChIKeyZFUCBJDMJHXEDB-PHBALGOYSA-N
MW425.48 g/mol
LogP3.86
Rot. Bonds6

About [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

[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 (PubChem CID 88857664) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID88857664
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Name[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
SMILESC=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(OC=O)c4O)C2C[C@@H]1CC3
InChIInChI=1S/C24H27NO6/c1-14-12-24-9-5-15(14)11-18(24)23(2,19(28)6-10-24)8-7-20(29)25-21-16(27)3-4-17(22(21)30)31-13-26/h3-4,6,10,13,15,18,27,30H,1,5,7-9,11-12H2,2H3,(H,25,29)/t15-,18?,23-,24+/m0/s1
InChIKeyZFUCBJDMJHXEDB-PHBALGOYSA-N
XLogP3.86
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(OC=O)c4O)C2C[C@@H]1CC3.
What is the InChIKey of [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?
The InChIKey is ZFUCBJDMJHXEDB-PHBALGOYSA-N. The full InChI is InChI=1S/C24H27NO6/c1-14-12-24-9-5-15(14)11-18(24)23(2,19(28)6-10-24)8-7-20(29)25-21-16(27)3-4-17(22(21)30)31-13-26/h3-4,6,10,13,15,18,27,30H,1,5,7-9,11-12H2,2H3,(H,25,29)/t15-,18?,23-,24+/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 425.48 g/mol, XLogP of 3.86, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 88857664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).