(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

C30H24INO6 — CID 6663852

IUPAC(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
SMILESCOc1cccc(O)c1[C@H]1C2=CC[C@@H]3C(=O)N(c4ccc(I)cc4)C(=O)[C@@H]3[C@@H]2CC2=C1C(=O)C=C(C)C2=O
InChIInChI=1S/C30H24INO6/c1-14-12-22(34)25-20(28(14)35)13-19-17(26(25)27-21(33)4-3-5-23(27)38-2)10-11-18-24(19)30(37)32(29(18)36)16-8-6-15(31)7-9-16/h3-10,12,18-19,24,26,33H,11,13H2,1-2H3/t18-,19+,24-,26-/m0/s1
InChIKeyLEUZZYHDJXZTTD-KQFQIQHFSA-N
MW621.43 g/mol
LogP4.64
Rot. Bonds3

About (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

(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 (PubChem CID 6663852) has the molecular formula C30H24INO6 and a molecular weight of 621.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6663852
Molecular FormulaC30H24INO6
Molecular Weight621.43 g/mol
Exact Mass621.06
IUPAC Name(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
SMILESCOc1cccc(O)c1[C@H]1C2=CC[C@@H]3C(=O)N(c4ccc(I)cc4)C(=O)[C@@H]3[C@@H]2CC2=C1C(=O)C=C(C)C2=O
InChIInChI=1S/C30H24INO6/c1-14-12-22(34)25-20(28(14)35)13-19-17(26(25)27-21(33)4-3-5-23(27)38-2)10-11-18-24(19)30(37)32(29(18)36)16-8-6-15(31)7-9-16/h3-10,12,18-19,24,26,33H,11,13H2,1-2H3/t18-,19+,24-,26-/m0/s1
InChIKeyLEUZZYHDJXZTTD-KQFQIQHFSA-N
XLogP4.64
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.43
LogP ≤ 54.64
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-6-methoxyphenyl)-2-(4-iodophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662332
(3aS,6R,11aS,11bR)-6-(2-hydroxy-6-methoxyphenyl)-9-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663872
2-(4-ethylphenyl)-6-(2-hydroxy-6-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3269564
9-bromo-2-(4-bromophenyl)-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4624468
2-[3,5-bis(trifluoromethyl)phenyl]-6-(2-hydroxy-6-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4226040
2-(4-benzoylphenyl)-6-(2-hydroxy-6-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4138149
(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
3-[6-(2-hydroxy-6-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
CID 4155281
(3aS,6R,11aS,11bR)-2-(4-ethenylphenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664225
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
6-(2-hydroxy-4,6-dimethoxyphenyl)-9-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4049740
6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(4-iodophenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4165877

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc(O)c1[C@H]1C2=CC[C@@H]3C(=O)N(c4ccc(I)cc4)C(=O)[C@@H]3[C@@H]2CC2=C1C(=O)C=C(C)C2=O.
What is the InChIKey of (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?
The InChIKey is LEUZZYHDJXZTTD-KQFQIQHFSA-N. The full InChI is InChI=1S/C30H24INO6/c1-14-12-22(34)25-20(28(14)35)13-19-17(26(25)27-21(33)4-3-5-23(27)38-2)10-11-18-24(19)30(37)32(29(18)36)16-8-6-15(31)7-9-16/h3-10,12,18-19,24,26,33H,11,13H2,1-2H3/t18-,19+,24-,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 621.43 g/mol, XLogP of 4.64, 3 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-(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 is sourced from PubChem (CID 6663852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).