(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-(2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C46H32N4O7 — CID 6637764

IUPAC(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-(2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESO=C1[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(c4ccc(-c5nc6ccccc6o5)cc4)C(=O)[C@H]2[C@H]3c2ccccc2O)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C46H32N4O7/c51-35-10-4-1-7-29(35)38-28-21-22-30-39(45(54)49(43(30)52)26-17-13-24(14-18-26)41-47-33-8-2-5-11-36(33)56-41)31(28)23-32-40(38)46(55)50(44(32)53)27-19-15-25(16-20-27)42-48-34-9-3-6-12-37(34)57-42/h1-21,30-32,38-40,51H,22-23H2/t30-,31+,32+,38+,39-,40+/m0/s1
InChIKeyUBUGWJWWRZQJAB-QNDBIXRESA-N
MW752.78 g/mol
LogP8.05
Rot. Bonds5

About (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-(2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-(2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6637764) has the molecular formula C46H32N4O7 and a molecular weight of 752.78 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-(2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-(2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID6637764
Molecular FormulaC46H32N4O7
Molecular Weight752.78 g/mol
Exact Mass752.23
IUPAC Name(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-(2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESO=C1[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(c4ccc(-c5nc6ccccc6o5)cc4)C(=O)[C@H]2[C@H]3c2ccccc2O)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C46H32N4O7/c51-35-10-4-1-7-29(35)38-28-21-22-30-39(45(54)49(43(30)52)26-17-13-24(14-18-26)41-47-33-8-2-5-11-36(33)56-41)31(28)23-32-40(38)46(55)50(44(32)53)27-19-15-25(16-20-27)42-48-34-9-3-6-12-37(34)57-42/h1-21,30-32,38-40,51H,22-23H2/t30-,31+,32+,38+,39-,40+/m0/s1
InChIKeyUBUGWJWWRZQJAB-QNDBIXRESA-N
XLogP8.05
TPSA147.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.78
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-(2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-(2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-(2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6637764) is (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-(2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-(2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-(2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(c4ccc(-c5nc6ccccc6o5)cc4)C(=O)[C@H]2[C@H]3c2ccccc2O)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1.
What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-(2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is UBUGWJWWRZQJAB-QNDBIXRESA-N. The full InChI is InChI=1S/C46H32N4O7/c51-35-10-4-1-7-29(35)38-28-21-22-30-39(45(54)49(43(30)52)26-17-13-24(14-18-26)41-47-33-8-2-5-11-36(33)56-41)31(28)23-32-40(38)46(55)50(44(32)53)27-19-15-25(16-20-27)42-48-34-9-3-6-12-37(34)57-42/h1-21,30-32,38-40,51H,22-23H2/t30-,31+,32+,38+,39-,40+/m0/s1.
What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-(2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-(2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 752.78 g/mol, XLogP of 8.05, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-(2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6637764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).