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

C24H27NO5 — CID 123603541

IUPAC4-[[(4R,7S)-1,3-dihydroxy-2-methyl-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(CC3C[C@@H]4O[C@H]3c3c4c(O)n(C)c3O)C2=O)c(C)c1
InChIInChI=1S/C24H27NO5/c1-10-5-11(2)17(12(3)6-10)18-15(26)8-13(21(18)27)7-14-9-16-19-20(22(14)30-16)24(29)25(4)23(19)28/h5-6,13-14,16,18,22,28-29H,7-9H2,1-4H3/t13?,14?,16-,18?,22+/m0/s1
InChIKeyZARWGSHZEIPASY-DXCXXESWSA-N
MW409.48 g/mol
LogP3.83
Rot. Bonds3

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

4-[[(4R,7S)-1,3-dihydroxy-2-methyl-4,5,6,7-tetrahydro-4,7-epoxyisoindol-5-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (PubChem CID 123603541) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is 4-[[(4R,7S)-1,3-dihydroxy-2-methyl-4,5,6,7-tetrahydro-4,7-epoxyisoindol-5-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name4-[[(4R,7S)-1,3-dihydroxy-2-methyl-4,5,6,7-tetrahydro-4,7-epoxyisoindol-5-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
PubChem CID123603541
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name4-[[(4R,7S)-1,3-dihydroxy-2-methyl-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(CC3C[C@@H]4O[C@H]3c3c4c(O)n(C)c3O)C2=O)c(C)c1
InChIInChI=1S/C24H27NO5/c1-10-5-11(2)17(12(3)6-10)18-15(26)8-13(21(18)27)7-14-9-16-19-20(22(14)30-16)24(29)25(4)23(19)28/h5-6,13-14,16,18,22,28-29H,7-9H2,1-4H3/t13?,14?,16-,18?,22+/m0/s1
InChIKeyZARWGSHZEIPASY-DXCXXESWSA-N
XLogP3.83
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[(4R,7S)-1,3-dihydroxy-2-methyl-4,5,6,7-tetrahydro-4,7-epoxyisoindol-5-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4R,7S)-1,3-dihydroxy-2-methyl-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-[[(4R,7S)-1,3-dihydroxy-2-methyl-4,5,6,7-tetrahydro-4,7-epoxyisoindol-5-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (CID 123603541) is 4-[[(4R,7S)-1,3-dihydroxy-2-methyl-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-[[(4R,7S)-1,3-dihydroxy-2-methyl-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-[[(4R,7S)-1,3-dihydroxy-2-methyl-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(CC3C[C@@H]4O[C@H]3c3c4c(O)n(C)c3O)C2=O)c(C)c1.
What is the InChIKey of 4-[[(4R,7S)-1,3-dihydroxy-2-methyl-4,5,6,7-tetrahydro-4,7-epoxyisoindol-5-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The InChIKey is ZARWGSHZEIPASY-DXCXXESWSA-N. The full InChI is InChI=1S/C24H27NO5/c1-10-5-11(2)17(12(3)6-10)18-15(26)8-13(21(18)27)7-14-9-16-19-20(22(14)30-16)24(29)25(4)23(19)28/h5-6,13-14,16,18,22,28-29H,7-9H2,1-4H3/t13?,14?,16-,18?,22+/m0/s1.
What are the key properties of 4-[[(4R,7S)-1,3-dihydroxy-2-methyl-4,5,6,7-tetrahydro-4,7-epoxyisoindol-5-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
4-[[(4R,7S)-1,3-dihydroxy-2-methyl-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 409.48 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4R,7S)-1,3-dihydroxy-2-methyl-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 123603541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).