methyl 8-(3-chlorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate

C33H27ClN2O8 — CID 5071149

IUPACmethyl 8-(3-chlorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
SMILESCOC(=O)N1C(=O)C2CC=C3C(CC4C(=O)N(c5cccc(Cl)c5)C(=O)C4(c4ccccc4)C3c3ccc(CO)o3)C2C1=O
InChIInChI=1S/C33H27ClN2O8/c1-43-32(42)36-28(38)22-12-11-21-23(26(22)30(36)40)15-24-29(39)35(19-9-5-8-18(34)14-19)31(41)33(24,17-6-3-2-4-7-17)27(21)25-13-10-20(16-37)44-25/h2-11,13-14,22-24,26-27,37H,12,15-16H2,1H3
InChIKeyKARQDIFOOUMSHH-UHFFFAOYSA-N
MW615.04 g/mol
LogP4.35
Rot. Bonds4

About methyl 8-(3-chlorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate

methyl 8-(3-chlorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate (PubChem CID 5071149) has the molecular formula C33H27ClN2O8 and a molecular weight of 615.04 g/mol. Its IUPAC name is methyl 8-(3-chlorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-(3-chlorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
PubChem CID5071149
Molecular FormulaC33H27ClN2O8
Molecular Weight615.04 g/mol
Exact Mass614.15
IUPAC Namemethyl 8-(3-chlorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
SMILESCOC(=O)N1C(=O)C2CC=C3C(CC4C(=O)N(c5cccc(Cl)c5)C(=O)C4(c4ccccc4)C3c3ccc(CO)o3)C2C1=O
InChIInChI=1S/C33H27ClN2O8/c1-43-32(42)36-28(38)22-12-11-21-23(26(22)30(36)40)15-24-29(39)35(19-9-5-8-18(34)14-19)31(41)33(24,17-6-3-2-4-7-17)27(21)25-13-10-20(16-37)44-25/h2-11,13-14,22-24,26-27,37H,12,15-16H2,1H3
InChIKeyKARQDIFOOUMSHH-UHFFFAOYSA-N
XLogP4.35
TPSA134.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.04
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 8-(3-chlorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate with MolForge

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Related Compounds

2-(4-acetylphenyl)-8-(3-chlorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5075869
(3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-cyclohexyl-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653702
2-(4-bromophenyl)-8-(3-chlorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5075863
8-(3-chlorophenyl)-2-cyclohexyl-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5071150
(3aS,6S,6aS,9aR,10aS,10bR)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chlorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653700
methyl 8-(3-chlorophenyl)-6-(3-fluoro-4-hydroxyphenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
CID 5086586
methyl (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
CID 6652941
3-[8-(2,4-dichloroanilino)-6-[5-(hydroxymethyl)furan-2-yl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid
CID 4251049
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
CID 6652809
(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
CID 6653265
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
CID 6651973
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-2-methyl-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651488

Frequently Asked Questions

What is the IUPAC name of methyl 8-(3-chlorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate?
The IUPAC name of methyl 8-(3-chlorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate (CID 5071149) is methyl 8-(3-chlorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate.
What is the SMILES notation for methyl 8-(3-chlorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate?
The canonical SMILES for methyl 8-(3-chlorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate is COC(=O)N1C(=O)C2CC=C3C(CC4C(=O)N(c5cccc(Cl)c5)C(=O)C4(c4ccccc4)C3c3ccc(CO)o3)C2C1=O.
What is the InChIKey of methyl 8-(3-chlorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate?
The InChIKey is KARQDIFOOUMSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27ClN2O8/c1-43-32(42)36-28(38)22-12-11-21-23(26(22)30(36)40)15-24-29(39)35(19-9-5-8-18(34)14-19)31(41)33(24,17-6-3-2-4-7-17)27(21)25-13-10-20(16-37)44-25/h2-11,13-14,22-24,26-27,37H,12,15-16H2,1H3.
What are the key properties of methyl 8-(3-chlorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate?
methyl 8-(3-chlorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate has a molecular weight of 615.04 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(3-chlorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate is sourced from PubChem (CID 5071149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).