(3aS,5R,5aS,7S,8aS,8bR)-2-(4-anilinophenyl)-5a-hydroxy-5-(hydroxymethyl)-7-(2-hydroxyphenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione

C29H28N2O6 — CID 23863139

IUPAC(3aS,5R,5aS,7S,8aS,8bR)-2-(4-anilinophenyl)-5a-hydroxy-5-(hydroxymethyl)-7-(2-hydroxyphenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
SMILESO=C1[C@H]2[C@H](C[C@H](CO)[C@@]3(O)O[C@H](c4ccccc4O)C[C@@H]23)C(=O)N1c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C29H28N2O6/c32-16-17-14-22-26(23-15-25(37-29(17,23)36)21-8-4-5-9-24(21)33)28(35)31(27(22)34)20-12-10-19(11-13-20)30-18-6-2-1-3-7-18/h1-13,17,22-23,25-26,30,32-33,36H,14-16H2/t17-,22+,23+,25+,26+,29-/m1/s1
InChIKeyUQJFQAJAVFFVRU-ZWSJEDPWSA-N
MW500.55 g/mol
LogP3.72
Rot. Bonds5

About (3aS,5R,5aS,7S,8aS,8bR)-2-(4-anilinophenyl)-5a-hydroxy-5-(hydroxymethyl)-7-(2-hydroxyphenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione

(3aS,5R,5aS,7S,8aS,8bR)-2-(4-anilinophenyl)-5a-hydroxy-5-(hydroxymethyl)-7-(2-hydroxyphenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione (PubChem CID 23863139) has the molecular formula C29H28N2O6 and a molecular weight of 500.55 g/mol. Its IUPAC name is (3aS,5R,5aS,7S,8aS,8bR)-2-(4-anilinophenyl)-5a-hydroxy-5-(hydroxymethyl)-7-(2-hydroxyphenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,5R,5aS,7S,8aS,8bR)-2-(4-anilinophenyl)-5a-hydroxy-5-(hydroxymethyl)-7-(2-hydroxyphenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
PubChem CID23863139
Molecular FormulaC29H28N2O6
Molecular Weight500.55 g/mol
Exact Mass500.19
IUPAC Name(3aS,5R,5aS,7S,8aS,8bR)-2-(4-anilinophenyl)-5a-hydroxy-5-(hydroxymethyl)-7-(2-hydroxyphenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
SMILESO=C1[C@H]2[C@H](C[C@H](CO)[C@@]3(O)O[C@H](c4ccccc4O)C[C@@H]23)C(=O)N1c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C29H28N2O6/c32-16-17-14-22-26(23-15-25(37-29(17,23)36)21-8-4-5-9-24(21)33)28(35)31(27(22)34)20-12-10-19(11-13-20)30-18-6-2-1-3-7-18/h1-13,17,22-23,25-26,30,32-33,36H,14-16H2/t17-,22+,23+,25+,26+,29-/m1/s1
InChIKeyUQJFQAJAVFFVRU-ZWSJEDPWSA-N
XLogP3.72
TPSA119.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aS,5R,5aS,7S,8aS,8bR)-2-(4-anilinophenyl)-5a-hydroxy-5-(hydroxymethyl)-7-(2-hydroxyphenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5R,5aS,7S,8aS,8bR)-2-(4-anilinophenyl)-5a-hydroxy-5-(hydroxymethyl)-7-(2-hydroxyphenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione?
The IUPAC name of (3aS,5R,5aS,7S,8aS,8bR)-2-(4-anilinophenyl)-5a-hydroxy-5-(hydroxymethyl)-7-(2-hydroxyphenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione (CID 23863139) is (3aS,5R,5aS,7S,8aS,8bR)-2-(4-anilinophenyl)-5a-hydroxy-5-(hydroxymethyl)-7-(2-hydroxyphenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione.
What is the SMILES notation for (3aS,5R,5aS,7S,8aS,8bR)-2-(4-anilinophenyl)-5a-hydroxy-5-(hydroxymethyl)-7-(2-hydroxyphenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione?
The canonical SMILES for (3aS,5R,5aS,7S,8aS,8bR)-2-(4-anilinophenyl)-5a-hydroxy-5-(hydroxymethyl)-7-(2-hydroxyphenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione is O=C1[C@H]2[C@H](C[C@H](CO)[C@@]3(O)O[C@H](c4ccccc4O)C[C@@H]23)C(=O)N1c1ccc(Nc2ccccc2)cc1.
What is the InChIKey of (3aS,5R,5aS,7S,8aS,8bR)-2-(4-anilinophenyl)-5a-hydroxy-5-(hydroxymethyl)-7-(2-hydroxyphenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione?
The InChIKey is UQJFQAJAVFFVRU-ZWSJEDPWSA-N. The full InChI is InChI=1S/C29H28N2O6/c32-16-17-14-22-26(23-15-25(37-29(17,23)36)21-8-4-5-9-24(21)33)28(35)31(27(22)34)20-12-10-19(11-13-20)30-18-6-2-1-3-7-18/h1-13,17,22-23,25-26,30,32-33,36H,14-16H2/t17-,22+,23+,25+,26+,29-/m1/s1.
What are the key properties of (3aS,5R,5aS,7S,8aS,8bR)-2-(4-anilinophenyl)-5a-hydroxy-5-(hydroxymethyl)-7-(2-hydroxyphenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione?
(3aS,5R,5aS,7S,8aS,8bR)-2-(4-anilinophenyl)-5a-hydroxy-5-(hydroxymethyl)-7-(2-hydroxyphenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione has a molecular weight of 500.55 g/mol, XLogP of 3.72, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,5aS,7S,8aS,8bR)-2-(4-anilinophenyl)-5a-hydroxy-5-(hydroxymethyl)-7-(2-hydroxyphenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione is sourced from PubChem (CID 23863139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).