(3aS,6R,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(4-hydroxynaphthalen-1-yl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C40H28N2O6 — CID 6664768

About (3aS,6R,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(4-hydroxynaphthalen-1-yl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(4-hydroxynaphthalen-1-yl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6664768) has the molecular formula C40H28N2O6 and a molecular weight of 632.67 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(4-hydroxynaphthalen-1-yl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(4-hydroxynaphthalen-1-yl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6664768
• Molecular Formula: C40H28N2O6
• Molecular Weight: 632.67 g/mol
• Exact Mass: 632.19
• IUPAC Name: (3aS,6R,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(4-hydroxynaphthalen-1-yl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CC1=CC(=O)C2=C(C[C@@H]3C(=CC[C@@H]4C(=O)N(c5ccc(-c6nc7ccccc7o6)cc5)C(=O)[C@@H]43)[C@@H]2c2ccc(O)c3ccccc23)C1=O
• InChI: InChI=1S/C40H28N2O6/c1-20-18-32(44)36-29(37(20)45)19-28-26(34(36)25-16-17-31(43)24-7-3-2-6-23(24)25)14-15-27-35(28)40(47)42(39(27)46)22-12-10-21(11-13-22)38-41-30-8-4-5-9-33(30)48-38/h2-14,16-18,27-28,34-35,43H,15,19H2,1H3/t27-,28+,34-,35-/m0/s1
• InChIKey: MSGWPDDRTHSKEW-SWQQRCMDSA-N
• XLogP: 6.99
• TPSA: 117.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.67
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(4-hydroxynaphthalen-1-yl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of (3aS,6R,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(4-hydroxynaphthalen-1-yl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6664768) is (3aS,6R,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(4-hydroxynaphthalen-1-yl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for (3aS,6R,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(4-hydroxynaphthalen-1-yl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for (3aS,6R,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(4-hydroxynaphthalen-1-yl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CC1=CC(=O)C2=C(C[C@@H]3C(=CC[C@@H]4C(=O)N(c5ccc(-c6nc7ccccc7o6)cc5)C(=O)[C@@H]43)[C@@H]2c2ccc(O)c3ccccc23)C1=O.

What is the InChIKey of (3aS,6R,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(4-hydroxynaphthalen-1-yl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is MSGWPDDRTHSKEW-SWQQRCMDSA-N. The full InChI is InChI=1S/C40H28N2O6/c1-20-18-32(44)36-29(37(20)45)19-28-26(34(36)25-16-17-31(43)24-7-3-2-6-23(24)25)14-15-27-35(28)40(47)42(39(27)46)22-12-10-21(11-13-22)38-41-30-8-4-5-9-33(30)48-38/h2-14,16-18,27-28,34-35,43H,15,19H2,1H3/t27-,28+,34-,35-/m0/s1.

What are the key properties of (3aS,6R,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(4-hydroxynaphthalen-1-yl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

(3aS,6R,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(4-hydroxynaphthalen-1-yl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 632.67 g/mol, XLogP of 6.99, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(4-hydroxynaphthalen-1-yl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6664768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).