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

C26H21NO6 — CID 5006494

IUPAC6-(6-hydroxy-4H-chromen-3-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCC1=CC(=O)C2=C(C1=O)C(C1=COc3ccc(O)cc3C1)C1=CCC3C(=O)NC(=O)C3C1C2
InChIInChI=1S/C26H21NO6/c1-11-6-19(29)18-9-17-15(3-4-16-22(17)26(32)27-25(16)31)21(23(18)24(11)30)13-7-12-8-14(28)2-5-20(12)33-10-13/h2-3,5-6,8,10,16-17,21-22,28H,4,7,9H2,1H3,(H,27,31,32)
InChIKeyDXAPKPLIAIRJDM-UHFFFAOYSA-N
MW443.46 g/mol
LogP2.46
Rot. Bonds1

About 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

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 (PubChem CID 5006494) has the molecular formula C26H21NO6 and a molecular weight of 443.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(6-hydroxy-4H-chromen-3-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID5006494
Molecular FormulaC26H21NO6
Molecular Weight443.46 g/mol
Exact Mass443.14
IUPAC Name6-(6-hydroxy-4H-chromen-3-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCC1=CC(=O)C2=C(C1=O)C(C1=COc3ccc(O)cc3C1)C1=CCC3C(=O)NC(=O)C3C1C2
InChIInChI=1S/C26H21NO6/c1-11-6-19(29)18-9-17-15(3-4-16-22(17)26(32)27-25(16)31)21(23(18)24(11)30)13-7-12-8-14(28)2-5-20(12)33-10-13/h2-3,5-6,8,10,16-17,21-22,28H,4,7,9H2,1H3,(H,27,31,32)
InChIKeyDXAPKPLIAIRJDM-UHFFFAOYSA-N
XLogP2.46
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 52.46
H-Bond Donors ≤ 52
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'}

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Related Compounds

(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
6-(2-chloro-4-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4278159
(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
6-(4-hydroxy-2-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4204928
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,6R,11aS,11bR)-6-(5-bromo-2-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665080
(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
(3aS,6R,11aS,11bR)-6-(5-chloro-2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663598
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
(3aS,6R,11aS,11bR)-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665346
(3aS,6S,11aS,11bR)-6-[4-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666182
(3aS,6R,11aS,11bR)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665840

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=CC(=O)C2=C(C1=O)C(C1=COc3ccc(O)cc3C1)C1=CCC3C(=O)NC(=O)C3C1C2.
What is the InChIKey of 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?
The InChIKey is DXAPKPLIAIRJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO6/c1-11-6-19(29)18-9-17-15(3-4-16-22(17)26(32)27-25(16)31)21(23(18)24(11)30)13-7-12-8-14(28)2-5-20(12)33-10-13/h2-3,5-6,8,10,16-17,21-22,28H,4,7,9H2,1H3,(H,27,31,32).
What are the key properties of 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?
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 has a molecular weight of 443.46 g/mol, XLogP of 2.46, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5006494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).