3a,6,6-trimethyl-3-phenyl-1,5,7,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrole-2,8-dione

C19H21NO3 — CID 14471228

IUPAC3a,6,6-trimethyl-3-phenyl-1,5,7,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrole-2,8-dione
SMILESCC1(C)CC(=O)C2=C(C1)OC1(C)C2CC(=O)N1c1ccccc1
InChIInChI=1S/C19H21NO3/c1-18(2)10-14(21)17-13-9-16(22)20(12-7-5-4-6-8-12)19(13,3)23-15(17)11-18/h4-8,13H,9-11H2,1-3H3
InChIKeyVMVACJODXSDBAO-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.43
Rot. Bonds1

About 3a,6,6-trimethyl-3-phenyl-1,5,7,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrole-2,8-dione

3a,6,6-trimethyl-3-phenyl-1,5,7,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrole-2,8-dione (PubChem CID 14471228) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 3a,6,6-trimethyl-3-phenyl-1,5,7,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrole-2,8-dione.

Molecular Properties

Compound Name3a,6,6-trimethyl-3-phenyl-1,5,7,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrole-2,8-dione
PubChem CID14471228
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name3a,6,6-trimethyl-3-phenyl-1,5,7,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrole-2,8-dione
SMILESCC1(C)CC(=O)C2=C(C1)OC1(C)C2CC(=O)N1c1ccccc1
InChIInChI=1S/C19H21NO3/c1-18(2)10-14(21)17-13-9-16(22)20(12-7-5-4-6-8-12)19(13,3)23-15(17)11-18/h4-8,13H,9-11H2,1-3H3
InChIKeyVMVACJODXSDBAO-UHFFFAOYSA-N
XLogP3.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3a,6,6-trimethyl-3-phenyl-1,5,7,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrole-2,8-dione with MolForge

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Related Compounds

(3aR,8bR)-3a,6,6-trimethyl-1,5,7,8b-tetrahydrofuro[2,3-b][1]benzofuran-2,8-dione
CID 703375
benzene;9-(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 90484932
(2R,3S)-5'-ethyl-6,6-dimethyl-2',3-diphenylspiro[5,7-dihydro-3H-1-benzofuran-2,4'-pyrazole]-3',4-dione
CID 163793329
(4S)-2-amino-7,7-dimethyl-5-oxo-4-(2-phenylpyrazol-3-yl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 124878515
(4R)-2-amino-7,7-dimethyl-5-oxo-4-(2-phenylpyrazol-3-yl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 124878516
(4S)-4-(4-hydroxyphenyl)-7,7-dimethyl-1-phenyl-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 26458714
3,3,6,6-tetramethyl-9-[4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 12996042
(4S)-4-(2,3-dimethoxyphenyl)-7,7-dimethyl-1-phenyl-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 7426453
(4S)-2-amino-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 124874290
(4R)-2-amino-7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2180497
7,7-dimethyl-1-phenyl-4-(2,4,5-trimethoxyphenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 6496579
(4R)-4-(2,4-dichlorophenyl)-7,7-dimethyl-1-phenyl-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 1266585

Frequently Asked Questions

What is the IUPAC name of 3a,6,6-trimethyl-3-phenyl-1,5,7,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrole-2,8-dione?
The IUPAC name of 3a,6,6-trimethyl-3-phenyl-1,5,7,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrole-2,8-dione (CID 14471228) is 3a,6,6-trimethyl-3-phenyl-1,5,7,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrole-2,8-dione.
What is the SMILES notation for 3a,6,6-trimethyl-3-phenyl-1,5,7,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrole-2,8-dione?
The canonical SMILES for 3a,6,6-trimethyl-3-phenyl-1,5,7,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrole-2,8-dione is CC1(C)CC(=O)C2=C(C1)OC1(C)C2CC(=O)N1c1ccccc1.
What is the InChIKey of 3a,6,6-trimethyl-3-phenyl-1,5,7,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrole-2,8-dione?
The InChIKey is VMVACJODXSDBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-18(2)10-14(21)17-13-9-16(22)20(12-7-5-4-6-8-12)19(13,3)23-15(17)11-18/h4-8,13H,9-11H2,1-3H3.
What are the key properties of 3a,6,6-trimethyl-3-phenyl-1,5,7,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrole-2,8-dione?
3a,6,6-trimethyl-3-phenyl-1,5,7,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrole-2,8-dione has a molecular weight of 311.38 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,6,6-trimethyl-3-phenyl-1,5,7,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrole-2,8-dione is sourced from PubChem (CID 14471228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).