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

C23H25NO5 — CID 123578092

IUPAC4-[[(4R,7S)-1,3-dihydroxy-4,5,6,7-tetrahydro-2H-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]3c3c(O)[nH]c(O)c34)C2=O)c(C)c1
InChIInChI=1S/C23H25NO5/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)29-15)23(28)24-22(18)27/h4-5,12-13,15,17,21,24,27-28H,6-8H2,1-3H3/t12?,13?,15-,17?,21+/m0/s1
InChIKeyHYPANGDWKJKRPK-QJHHFAJHSA-N
MW395.46 g/mol
LogP3.82
Rot. Bonds3

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

4-[[(4R,7S)-1,3-dihydroxy-4,5,6,7-tetrahydro-2H-4,7-epoxyisoindol-5-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (PubChem CID 123578092) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 4-[[(4R,7S)-1,3-dihydroxy-4,5,6,7-tetrahydro-2H-4,7-epoxyisoindol-5-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name4-[[(4R,7S)-1,3-dihydroxy-4,5,6,7-tetrahydro-2H-4,7-epoxyisoindol-5-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
PubChem CID123578092
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name4-[[(4R,7S)-1,3-dihydroxy-4,5,6,7-tetrahydro-2H-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]3c3c(O)[nH]c(O)c34)C2=O)c(C)c1
InChIInChI=1S/C23H25NO5/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)29-15)23(28)24-22(18)27/h4-5,12-13,15,17,21,24,27-28H,6-8H2,1-3H3/t12?,13?,15-,17?,21+/m0/s1
InChIKeyHYPANGDWKJKRPK-QJHHFAJHSA-N
XLogP3.82
TPSA99.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

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
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

Frequently Asked Questions

What is the IUPAC name of 4-[[(4R,7S)-1,3-dihydroxy-4,5,6,7-tetrahydro-2H-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-4,5,6,7-tetrahydro-2H-4,7-epoxyisoindol-5-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (CID 123578092) is 4-[[(4R,7S)-1,3-dihydroxy-4,5,6,7-tetrahydro-2H-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-4,5,6,7-tetrahydro-2H-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-4,5,6,7-tetrahydro-2H-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]3c3c(O)[nH]c(O)c34)C2=O)c(C)c1.
What is the InChIKey of 4-[[(4R,7S)-1,3-dihydroxy-4,5,6,7-tetrahydro-2H-4,7-epoxyisoindol-5-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The InChIKey is HYPANGDWKJKRPK-QJHHFAJHSA-N. The full InChI is InChI=1S/C23H25NO5/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)29-15)23(28)24-22(18)27/h4-5,12-13,15,17,21,24,27-28H,6-8H2,1-3H3/t12?,13?,15-,17?,21+/m0/s1.
What are the key properties of 4-[[(4R,7S)-1,3-dihydroxy-4,5,6,7-tetrahydro-2H-4,7-epoxyisoindol-5-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
4-[[(4R,7S)-1,3-dihydroxy-4,5,6,7-tetrahydro-2H-4,7-epoxyisoindol-5-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione has a molecular weight of 395.46 g/mol, XLogP of 3.82, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4R,7S)-1,3-dihydroxy-4,5,6,7-tetrahydro-2H-4,7-epoxyisoindol-5-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is sourced from PubChem (CID 123578092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).