2-(2-hydroxyethyl)-1-(3-hydroxyphenyl)-5,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

C21H25NO5 — CID 78248881

IUPAC2-(2-hydroxyethyl)-1-(3-hydroxyphenyl)-5,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCC1CC(C)C2OC3=C(C(=O)C2C1)C(c1cccc(O)c1)N(CCO)C3=O
InChIInChI=1S/C21H25NO5/c1-11-8-12(2)19-15(9-11)18(25)16-17(13-4-3-5-14(24)10-13)22(6-7-23)21(26)20(16)27-19/h3-5,10-12,15,17,19,23-24H,6-9H2,1-2H3
InChIKeyHFTCBFGKYRLETJ-UHFFFAOYSA-N
MW371.43 g/mol
LogP2.17
Rot. Bonds3

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

2-(2-hydroxyethyl)-1-(3-hydroxyphenyl)-5,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 78248881) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-1-(3-hydroxyphenyl)-5,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-1-(3-hydroxyphenyl)-5,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID78248881
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name2-(2-hydroxyethyl)-1-(3-hydroxyphenyl)-5,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCC1CC(C)C2OC3=C(C(=O)C2C1)C(c1cccc(O)c1)N(CCO)C3=O
InChIInChI=1S/C21H25NO5/c1-11-8-12(2)19-15(9-11)18(25)16-17(13-4-3-5-14(24)10-13)22(6-7-23)21(26)20(16)27-19/h3-5,10-12,15,17,19,23-24H,6-9H2,1-2H3
InChIKeyHFTCBFGKYRLETJ-UHFFFAOYSA-N
XLogP2.17
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[(4-fluorophenyl)methyl]-1-(3-hydroxyphenyl)-5,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78247894
2-(furan-2-ylmethyl)-1-(3-hydroxyphenyl)-5,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78247901
7-chloro-2-(2-hydroxyethyl)-1-(3-hydroxyphenyl)-6-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78248913
1-(3-hydroxyphenyl)-2-(2-methoxyethyl)-6,8-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73220400
2-(2-hydroxyethyl)-7-methyl-1-(3-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73261395
1-(3-hydroxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]-6,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78244372
2-(furan-2-ylmethyl)-1-(3-hydroxyphenyl)-6,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78255036
7-fluoro-1-(3-hydroxyphenyl)-2-(2-methoxyethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78247500
7-bromo-1-(3-fluorophenyl)-2-(2-hydroxyethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78203138
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-5,7-dimethyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78369743
7-bromo-2-(2-hydroxyethyl)-1-phenyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78332147
1-(3-hydroxyphenyl)-6,7-dimethyl-2-(6-methyl-2-pyridinyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78229783

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-1-(3-hydroxyphenyl)-5,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-(2-hydroxyethyl)-1-(3-hydroxyphenyl)-5,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 78248881) is 2-(2-hydroxyethyl)-1-(3-hydroxyphenyl)-5,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-(2-hydroxyethyl)-1-(3-hydroxyphenyl)-5,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-(2-hydroxyethyl)-1-(3-hydroxyphenyl)-5,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is CC1CC(C)C2OC3=C(C(=O)C2C1)C(c1cccc(O)c1)N(CCO)C3=O.
What is the InChIKey of 2-(2-hydroxyethyl)-1-(3-hydroxyphenyl)-5,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is HFTCBFGKYRLETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-11-8-12(2)19-15(9-11)18(25)16-17(13-4-3-5-14(24)10-13)22(6-7-23)21(26)20(16)27-19/h3-5,10-12,15,17,19,23-24H,6-9H2,1-2H3.
What are the key properties of 2-(2-hydroxyethyl)-1-(3-hydroxyphenyl)-5,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-(2-hydroxyethyl)-1-(3-hydroxyphenyl)-5,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 371.43 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-1-(3-hydroxyphenyl)-5,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 78248881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).