1-(4-tert-butylphenyl)-6,7-dimethyl-2-(oxolan-2-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

C28H37NO4 — CID 78256185

IUPAC1-(4-tert-butylphenyl)-6,7-dimethyl-2-(oxolan-2-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCC1CC2OC3=C(C(=O)C2CC1C)C(c1ccc(C(C)(C)C)cc1)N(CC1CCCO1)C3=O
InChIInChI=1S/C28H37NO4/c1-16-13-21-22(14-17(16)2)33-26-23(25(21)30)24(18-8-10-19(11-9-18)28(3,4)5)29(27(26)31)15-20-7-6-12-32-20/h8-11,16-17,20-22,24H,6-7,12-15H2,1-5H3
InChIKeyQPVLDWIDLUJQAI-UHFFFAOYSA-N
MW451.61 g/mol
LogP4.95
Rot. Bonds3

About 1-(4-tert-butylphenyl)-6,7-dimethyl-2-(oxolan-2-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(4-tert-butylphenyl)-6,7-dimethyl-2-(oxolan-2-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 78256185) has the molecular formula C28H37NO4 and a molecular weight of 451.61 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-6,7-dimethyl-2-(oxolan-2-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-6,7-dimethyl-2-(oxolan-2-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID78256185
Molecular FormulaC28H37NO4
Molecular Weight451.61 g/mol
Exact Mass451.27
IUPAC Name1-(4-tert-butylphenyl)-6,7-dimethyl-2-(oxolan-2-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCC1CC2OC3=C(C(=O)C2CC1C)C(c1ccc(C(C)(C)C)cc1)N(CC1CCCO1)C3=O
InChIInChI=1S/C28H37NO4/c1-16-13-21-22(14-17(16)2)33-26-23(25(21)30)24(18-8-10-19(11-9-18)28(3,4)5)29(27(26)31)15-20-7-6-12-32-20/h8-11,16-17,20-22,24H,6-7,12-15H2,1-5H3
InChIKeyQPVLDWIDLUJQAI-UHFFFAOYSA-N
XLogP4.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-tert-butylphenyl)-6,7-dimethyl-2-(oxolan-2-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione with MolForge

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Related Compounds

7-fluoro-1-(4-fluorophenyl)-2-(oxolan-2-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78255171
2-(oxolan-2-ylmethyl)-1-phenyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78254690
1-(3-chlorophenyl)-7-methyl-2-(oxolan-2-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78255246
2-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-6,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73260611
1-(4-tert-butylphenyl)-6-methoxy-2-(2-morpholin-4-ylethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74571016
2-(furan-2-ylmethyl)-6,7-dimethyl-1-phenyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78255444
2-[2-(diethylamino)ethyl]-6,7-dimethyl-1-phenyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74711240
2-[2-(diethylamino)ethyl]-1-(4-methoxyphenyl)-6,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74724282
(1S)-1-(4-tert-butylphenyl)-7-methyl-2-[[(2R)-oxolan-2-yl]methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2014665
1-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethyl]-6,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74759366
(5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 6995120
(2S)-2-(4-tert-butylphenyl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 7008892

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-6,7-dimethyl-2-(oxolan-2-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 1-(4-tert-butylphenyl)-6,7-dimethyl-2-(oxolan-2-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 78256185) is 1-(4-tert-butylphenyl)-6,7-dimethyl-2-(oxolan-2-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(4-tert-butylphenyl)-6,7-dimethyl-2-(oxolan-2-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(4-tert-butylphenyl)-6,7-dimethyl-2-(oxolan-2-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is CC1CC2OC3=C(C(=O)C2CC1C)C(c1ccc(C(C)(C)C)cc1)N(CC1CCCO1)C3=O.
What is the InChIKey of 1-(4-tert-butylphenyl)-6,7-dimethyl-2-(oxolan-2-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is QPVLDWIDLUJQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO4/c1-16-13-21-22(14-17(16)2)33-26-23(25(21)30)24(18-8-10-19(11-9-18)28(3,4)5)29(27(26)31)15-20-7-6-12-32-20/h8-11,16-17,20-22,24H,6-7,12-15H2,1-5H3.
What are the key properties of 1-(4-tert-butylphenyl)-6,7-dimethyl-2-(oxolan-2-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(4-tert-butylphenyl)-6,7-dimethyl-2-(oxolan-2-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 451.61 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-6,7-dimethyl-2-(oxolan-2-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 78256185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).