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

C32H25NO6 — CID 6664793

IUPAC(3aS,6R,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-yl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCC1=CC(=O)C2=C(C[C@@H]3C(=CC[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]43)[C@@H]2C2=COc3ccc(O)cc3C2)C1=O
InChIInChI=1S/C32H25NO6/c1-16-11-25(35)29-24(30(16)36)14-23-21(27(29)18-12-17-13-20(34)7-10-26(17)39-15-18)8-9-22-28(23)32(38)33(31(22)37)19-5-3-2-4-6-19/h2-8,10-11,13,15,22-23,27-28,34H,9,12,14H2,1H3/t22-,23+,27-,28-/m0/s1
InChIKeyIMQPKTPOWWWFHZ-NPLHHVMXSA-N
MW519.55 g/mol
LogP4.38
Rot. Bonds2

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

(3aS,6R,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-yl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6664793) has the molecular formula C32H25NO6 and a molecular weight of 519.55 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-yl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

Compound Name(3aS,6R,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-yl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID6664793
Molecular FormulaC32H25NO6
Molecular Weight519.55 g/mol
Exact Mass519.17
IUPAC Name(3aS,6R,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-yl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCC1=CC(=O)C2=C(C[C@@H]3C(=CC[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]43)[C@@H]2C2=COc3ccc(O)cc3C2)C1=O
InChIInChI=1S/C32H25NO6/c1-16-11-25(35)29-24(30(16)36)14-23-21(27(29)18-12-17-13-20(34)7-10-26(17)39-15-18)8-9-22-28(23)32(38)33(31(22)37)19-5-3-2-4-6-19/h2-8,10-11,13,15,22-23,27-28,34H,9,12,14H2,1H3/t22-,23+,27-,28-/m0/s1
InChIKeyIMQPKTPOWWWFHZ-NPLHHVMXSA-N
XLogP4.38
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.55
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze (3aS,6R,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-yl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone with MolForge

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Related Compounds

9-bromo-2-(4-ethenylphenyl)-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5049423
(3aS,6R,11aS,11bR)-2-(4-acetylphenyl)-9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663288
(3aS,6R,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-yl)-2,8-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666308
9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3460185
4-[6-(6-hydroxy-4H-chromen-3-yl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid
CID 4174338
(3aS,6S,11aS,11bR)-6-(4-hydroxyphenyl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663957
2-benzyl-9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4131049
6-(2-hydroxyphenyl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5045964
6-(6-hydroxy-4H-chromen-3-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5006494
(3aS,6R,11aS,11bR)-9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
CID 6663297
6-(4-hydroxy-3-methylphenyl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3634436
(3aS,6R,11aS,11bR)-6-(4-hydroxy-3,5-dimethoxyphenyl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664261

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-yl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The IUPAC name of (3aS,6R,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-yl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6664793) is (3aS,6R,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-yl)-9-methyl-2-phenyl-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)-6-(6-hydroxy-4H-chromen-3-yl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The canonical SMILES for (3aS,6R,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-yl)-9-methyl-2-phenyl-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(c5ccccc5)C(=O)[C@@H]43)[C@@H]2C2=COc3ccc(O)cc3C2)C1=O.
What is the InChIKey of (3aS,6R,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-yl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is IMQPKTPOWWWFHZ-NPLHHVMXSA-N. The full InChI is InChI=1S/C32H25NO6/c1-16-11-25(35)29-24(30(16)36)14-23-21(27(29)18-12-17-13-20(34)7-10-26(17)39-15-18)8-9-22-28(23)32(38)33(31(22)37)19-5-3-2-4-6-19/h2-8,10-11,13,15,22-23,27-28,34H,9,12,14H2,1H3/t22-,23+,27-,28-/m0/s1.
What are the key properties of (3aS,6R,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-yl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
(3aS,6R,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-yl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 519.55 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-yl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6664793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).