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

C30H24INO5 — CID 6664080

IUPAC(3aS,6R,11aS,11bR)-6-(4-hydroxy-3-methylphenyl)-2-(4-iodophenyl)-9-methyl-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(c5ccc(I)cc5)C(=O)[C@@H]43)[C@@H]2c2ccc(O)c(C)c2)C1=O
InChIInChI=1S/C30H24INO5/c1-14-11-16(3-10-23(14)33)25-19-8-9-20-26(21(19)13-22-27(25)24(34)12-15(2)28(22)35)30(37)32(29(20)36)18-6-4-17(31)5-7-18/h3-8,10-12,20-21,25-26,33H,9,13H2,1-2H3/t20-,21+,25-,26-/m0/s1
InChIKeyKNNOCGGOVAWAKB-PJTSNVSCSA-N
MW605.43 g/mol
LogP4.94
Rot. Bonds2

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

(3aS,6R,11aS,11bR)-6-(4-hydroxy-3-methylphenyl)-2-(4-iodophenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6664080) has the molecular formula C30H24INO5 and a molecular weight of 605.43 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-6-(4-hydroxy-3-methylphenyl)-2-(4-iodophenyl)-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)-6-(4-hydroxy-3-methylphenyl)-2-(4-iodophenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID6664080
Molecular FormulaC30H24INO5
Molecular Weight605.43 g/mol
Exact Mass605.07
IUPAC Name(3aS,6R,11aS,11bR)-6-(4-hydroxy-3-methylphenyl)-2-(4-iodophenyl)-9-methyl-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(c5ccc(I)cc5)C(=O)[C@@H]43)[C@@H]2c2ccc(O)c(C)c2)C1=O
InChIInChI=1S/C30H24INO5/c1-14-11-16(3-10-23(14)33)25-19-8-9-20-26(21(19)13-22-27(25)24(34)12-15(2)28(22)35)30(37)32(29(20)36)18-6-4-17(31)5-7-18/h3-8,10-12,20-21,25-26,33H,9,13H2,1-2H3/t20-,21+,25-,26-/m0/s1
InChIKeyKNNOCGGOVAWAKB-PJTSNVSCSA-N
XLogP4.94
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.43
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

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)-2-(4-acetylphenyl)-6-(4-hydroxy-3-methylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664086
(3aS,6R,11aS,11bR)-2-(4-anilinophenyl)-6-(4-hydroxy-3-methylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664093
(3aS,6R,11aS,11bR)-6-(3-fluoro-4-hydroxyphenyl)-2-(4-iodophenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665524
(3aS,6R,11aS,11bR)-2-(4-chlorophenyl)-6-(4-hydroxy-3-methylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665598
6-(2-chloro-4-hydroxyphenyl)-2-(4-iodophenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3631397
(3aS,6R,11aS,11bR)-9-bromo-6-(3-fluoro-4-hydroxyphenyl)-2-(4-iodophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662484
2-hydroxy-4-[6-(4-hydroxy-3-methylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
CID 4046870
(3aS,6R,11aS,11bR)-2-(4-ethylphenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664110
6-(3-fluoro-4-hydroxyphenyl)-9-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3670337
(3aS,6R,11aS,11bR)-6-(2-hydroxy-6-methoxyphenyl)-2-(4-iodophenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663852
(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

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,11aS,11bR)-6-(4-hydroxy-3-methylphenyl)-2-(4-iodophenyl)-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)-6-(4-hydroxy-3-methylphenyl)-2-(4-iodophenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6664080) is (3aS,6R,11aS,11bR)-6-(4-hydroxy-3-methylphenyl)-2-(4-iodophenyl)-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)-6-(4-hydroxy-3-methylphenyl)-2-(4-iodophenyl)-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)-6-(4-hydroxy-3-methylphenyl)-2-(4-iodophenyl)-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(I)cc5)C(=O)[C@@H]43)[C@@H]2c2ccc(O)c(C)c2)C1=O.
What is the InChIKey of (3aS,6R,11aS,11bR)-6-(4-hydroxy-3-methylphenyl)-2-(4-iodophenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is KNNOCGGOVAWAKB-PJTSNVSCSA-N. The full InChI is InChI=1S/C30H24INO5/c1-14-11-16(3-10-23(14)33)25-19-8-9-20-26(21(19)13-22-27(25)24(34)12-15(2)28(22)35)30(37)32(29(20)36)18-6-4-17(31)5-7-18/h3-8,10-12,20-21,25-26,33H,9,13H2,1-2H3/t20-,21+,25-,26-/m0/s1.
What are the key properties of (3aS,6R,11aS,11bR)-6-(4-hydroxy-3-methylphenyl)-2-(4-iodophenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
(3aS,6R,11aS,11bR)-6-(4-hydroxy-3-methylphenyl)-2-(4-iodophenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 605.43 g/mol, XLogP of 4.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,11aS,11bR)-6-(4-hydroxy-3-methylphenyl)-2-(4-iodophenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6664080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).