6-(4-hydroxy-3,5-dimethoxyphenyl)-2,9-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C26H25NO7 — CID 3315523

IUPAC6-(4-hydroxy-3,5-dimethoxyphenyl)-2,9-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCOc1cc(C2C3=CCC4C(=O)N(C)C(=O)C4C3CC3=C2C(=O)C=C(C)C3=O)cc(OC)c1O
InChIInChI=1S/C26H25NO7/c1-11-7-17(28)22-16(23(11)29)10-15-13(5-6-14-21(15)26(32)27(2)25(14)31)20(22)12-8-18(33-3)24(30)19(9-12)34-4/h5,7-9,14-15,20-21,30H,6,10H2,1-4H3
InChIKeyMYKKFBAXOKHBKC-UHFFFAOYSA-N
MW463.49 g/mol
LogP2.47
Rot. Bonds3

About 6-(4-hydroxy-3,5-dimethoxyphenyl)-2,9-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

6-(4-hydroxy-3,5-dimethoxyphenyl)-2,9-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 3315523) has the molecular formula C26H25NO7 and a molecular weight of 463.49 g/mol. Its IUPAC name is 6-(4-hydroxy-3,5-dimethoxyphenyl)-2,9-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

Compound Name6-(4-hydroxy-3,5-dimethoxyphenyl)-2,9-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID3315523
Molecular FormulaC26H25NO7
Molecular Weight463.49 g/mol
Exact Mass463.16
IUPAC Name6-(4-hydroxy-3,5-dimethoxyphenyl)-2,9-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCOc1cc(C2C3=CCC4C(=O)N(C)C(=O)C4C3CC3=C2C(=O)C=C(C)C3=O)cc(OC)c1O
InChIInChI=1S/C26H25NO7/c1-11-7-17(28)22-16(23(11)29)10-15-13(5-6-14-21(15)26(32)27(2)25(14)31)20(22)12-8-18(33-3)24(30)19(9-12)34-4/h5,7-9,14-15,20-21,30H,6,10H2,1-4H3
InChIKeyMYKKFBAXOKHBKC-UHFFFAOYSA-N
XLogP2.47
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 6-(4-hydroxy-3,5-dimethoxyphenyl)-2,9-dimethyl-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)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,8-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665852
(3aS,6R,11aS,11bR)-6-(2-hydroxy-3-methoxyphenyl)-2,9-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663382
(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
6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-tert-butyl-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4278157
6-(2-hydroxy-4-methoxyphenyl)-2,9-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5150619
(3aS,6R,11aS,11bR)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-9-methyl-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664296
(3aS,6R,11aS,11bR)-6-(3-hydroxyphenyl)-2,9-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663876
(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3-methoxyphenyl)-2-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662888
(3aS,6R,11aS,11bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-bromophenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664345
(3aS,6R,11aS,11bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664337
(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3,5-dimethoxyphenyl)-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662738
(3aS,6R,11aS,11bR)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664387

Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxy-3,5-dimethoxyphenyl)-2,9-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The IUPAC name of 6-(4-hydroxy-3,5-dimethoxyphenyl)-2,9-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 3315523) is 6-(4-hydroxy-3,5-dimethoxyphenyl)-2,9-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.
What is the SMILES notation for 6-(4-hydroxy-3,5-dimethoxyphenyl)-2,9-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The canonical SMILES for 6-(4-hydroxy-3,5-dimethoxyphenyl)-2,9-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1cc(C2C3=CCC4C(=O)N(C)C(=O)C4C3CC3=C2C(=O)C=C(C)C3=O)cc(OC)c1O.
What is the InChIKey of 6-(4-hydroxy-3,5-dimethoxyphenyl)-2,9-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is MYKKFBAXOKHBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO7/c1-11-7-17(28)22-16(23(11)29)10-15-13(5-6-14-21(15)26(32)27(2)25(14)31)20(22)12-8-18(33-3)24(30)19(9-12)34-4/h5,7-9,14-15,20-21,30H,6,10H2,1-4H3.
What are the key properties of 6-(4-hydroxy-3,5-dimethoxyphenyl)-2,9-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
6-(4-hydroxy-3,5-dimethoxyphenyl)-2,9-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 463.49 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxy-3,5-dimethoxyphenyl)-2,9-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 3315523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).