(3S)-3-(4-hydroxyphenyl)-5-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione

C18H16N2O3 — CID 101222062

IUPAC(3S)-3-(4-hydroxyphenyl)-5-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1C2CN[C@H](c3ccc(O)cc3)C2C(=O)N1c1ccccc1
InChIInChI=1S/C18H16N2O3/c21-13-8-6-11(7-9-13)16-15-14(10-19-16)17(22)20(18(15)23)12-4-2-1-3-5-12/h1-9,14-16,19,21H,10H2/t14?,15?,16-/m1/s1
InChIKeyWNMXKFCQOFBSDB-UYSNPLJNSA-N
MW308.34 g/mol
LogP1.84
Rot. Bonds2

About (3S)-3-(4-hydroxyphenyl)-5-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione

(3S)-3-(4-hydroxyphenyl)-5-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 101222062) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is (3S)-3-(4-hydroxyphenyl)-5-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3S)-3-(4-hydroxyphenyl)-5-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID101222062
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name(3S)-3-(4-hydroxyphenyl)-5-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1C2CN[C@H](c3ccc(O)cc3)C2C(=O)N1c1ccccc1
InChIInChI=1S/C18H16N2O3/c21-13-8-6-11(7-9-13)16-15-14(10-19-16)17(22)20(18(15)23)12-4-2-1-3-5-12/h1-9,14-16,19,21H,10H2/t14?,15?,16-/m1/s1
InChIKeyWNMXKFCQOFBSDB-UYSNPLJNSA-N
XLogP1.84
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chlorophenyl)-3-(4-hydroxyphenyl)-1-phenyl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 13481689
5-benzyl-3-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
CID 46941614
3-(4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 60885794
(3aR,4S,7S,7aS)-2,4,7-triphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 100871293
2-(4-hydroxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 59164706
(3aR,7aR)-2-(4-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7035661
(1R,2R,6R,7S)-4-phenyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone
CID 98343423
2-phenyl-5-propan-2-ylidene-3a,4,6,6a-tetrahydrocyclopenta[c]pyrrole-1,3-dione
CID 620418
ethyl (1R,3R,3aR,6aS)-1-(4-hydroxyphenyl)-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 92592769
(1R,2R,6R,7R)-4-(4-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124723966
(1R,2S,9S,10R,11R,12S,16R)-9-(4-hydroxyphenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 99729471
(1R,2R,9R,10R,11S,12R,16R)-9-(4-hydroxyphenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 99984262

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-hydroxyphenyl)-5-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3S)-3-(4-hydroxyphenyl)-5-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione (CID 101222062) is (3S)-3-(4-hydroxyphenyl)-5-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3S)-3-(4-hydroxyphenyl)-5-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3S)-3-(4-hydroxyphenyl)-5-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione is O=C1C2CN[C@H](c3ccc(O)cc3)C2C(=O)N1c1ccccc1.
What is the InChIKey of (3S)-3-(4-hydroxyphenyl)-5-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is WNMXKFCQOFBSDB-UYSNPLJNSA-N. The full InChI is InChI=1S/C18H16N2O3/c21-13-8-6-11(7-9-13)16-15-14(10-19-16)17(22)20(18(15)23)12-4-2-1-3-5-12/h1-9,14-16,19,21H,10H2/t14?,15?,16-/m1/s1.
What are the key properties of (3S)-3-(4-hydroxyphenyl)-5-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione?
(3S)-3-(4-hydroxyphenyl)-5-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 308.34 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-hydroxyphenyl)-5-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 101222062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).