4-[(1,2,3-trihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-5-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione

C23H25NO6 — CID 123783083

IUPAC4-[(1,2,3-trihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-5-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCc1cc(C)c(C2C(=O)CC(CC3CC4OC3c3c4c(O)n(O)c3O)C2=O)c(C)c1
InChIInChI=1S/C23H25NO6/c1-9-4-10(2)16(11(3)5-9)17-14(25)7-12(20(17)26)6-13-8-15-18-19(21(13)30-15)23(28)24(29)22(18)27/h4-5,12-13,15,17,21,27-29H,6-8H2,1-3H3
InChIKeyIFJLRAKFQCSKMC-UHFFFAOYSA-N
MW411.45 g/mol
LogP3.53
Rot. Bonds3

About 4-[(1,2,3-trihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-5-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione

4-[(1,2,3-trihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-5-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (PubChem CID 123783083) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is 4-[(1,2,3-trihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-5-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name4-[(1,2,3-trihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-5-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
PubChem CID123783083
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name4-[(1,2,3-trihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-5-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCc1cc(C)c(C2C(=O)CC(CC3CC4OC3c3c4c(O)n(O)c3O)C2=O)c(C)c1
InChIInChI=1S/C23H25NO6/c1-9-4-10(2)16(11(3)5-9)17-14(25)7-12(20(17)26)6-13-8-15-18-19(21(13)30-15)23(28)24(29)22(18)27/h4-5,12-13,15,17,21,27-29H,6-8H2,1-3H3
InChIKeyIFJLRAKFQCSKMC-UHFFFAOYSA-N
XLogP3.53
TPSA108.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,2,3-trihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-5-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The IUPAC name of 4-[(1,2,3-trihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-5-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (CID 123783083) is 4-[(1,2,3-trihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-5-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.
What is the SMILES notation for 4-[(1,2,3-trihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-5-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The canonical SMILES for 4-[(1,2,3-trihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-5-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is Cc1cc(C)c(C2C(=O)CC(CC3CC4OC3c3c4c(O)n(O)c3O)C2=O)c(C)c1.
What is the InChIKey of 4-[(1,2,3-trihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-5-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The InChIKey is IFJLRAKFQCSKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO6/c1-9-4-10(2)16(11(3)5-9)17-14(25)7-12(20(17)26)6-13-8-15-18-19(21(13)30-15)23(28)24(29)22(18)27/h4-5,12-13,15,17,21,27-29H,6-8H2,1-3H3.
What are the key properties of 4-[(1,2,3-trihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-5-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
4-[(1,2,3-trihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-5-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione has a molecular weight of 411.45 g/mol, XLogP of 3.53, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,2,3-trihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-5-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is sourced from PubChem (CID 123783083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).