2-tert-butyl-6-(4-hydroxy-3,5-dimethylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C29H31NO5 — CID 3306083

IUPAC2-tert-butyl-6-(4-hydroxy-3,5-dimethylphenyl)-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(c1cc(C)c(O)c(C)c1)C1=CCC3C(=O)N(C(C)(C)C)C(=O)C3C1C2
InChIInChI=1S/C29H31NO5/c1-13-9-16(10-14(2)25(13)32)22-17-7-8-18-23(28(35)30(27(18)34)29(4,5)6)19(17)12-20-21(31)11-15(3)26(33)24(20)22/h7,9-11,18-19,22-23,32H,8,12H2,1-6H3
InChIKeyLAWDIXOLZHLIPF-UHFFFAOYSA-N
MW473.57 g/mol
LogP4.24
Rot. Bonds1

About 2-tert-butyl-6-(4-hydroxy-3,5-dimethylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

2-tert-butyl-6-(4-hydroxy-3,5-dimethylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 3306083) has the molecular formula C29H31NO5 and a molecular weight of 473.57 g/mol. Its IUPAC name is 2-tert-butyl-6-(4-hydroxy-3,5-dimethylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

Compound Name2-tert-butyl-6-(4-hydroxy-3,5-dimethylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID3306083
Molecular FormulaC29H31NO5
Molecular Weight473.57 g/mol
Exact Mass473.22
IUPAC Name2-tert-butyl-6-(4-hydroxy-3,5-dimethylphenyl)-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(c1cc(C)c(O)c(C)c1)C1=CCC3C(=O)N(C(C)(C)C)C(=O)C3C1C2
InChIInChI=1S/C29H31NO5/c1-13-9-16(10-14(2)25(13)32)22-17-7-8-18-23(28(35)30(27(18)34)29(4,5)6)19(17)12-20-21(31)11-15(3)26(33)24(20)22/h7,9-11,18-19,22-23,32H,8,12H2,1-6H3
InChIKeyLAWDIXOLZHLIPF-UHFFFAOYSA-N
XLogP4.24
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.24
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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
3-[(3aS,6R,11aS,11bR)-6-(4-hydroxy-3,5-dimethylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
CID 6665660
2-cyclohexyl-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 4604286
(3aS,6R,11aS,11bR)-2-tert-butyl-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 6664234
(3aS,6R,11aS,11bR)-6-(5-bromo-2-hydroxyphenyl)-2-tert-butyl-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663550
2-tert-butyl-6-(5-chloro-2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3487473
(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
2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-3,5-dimethylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5051736
2-tert-butyl-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4204926
6-(4-hydroxy-3-methylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
CID 5103377
(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
(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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(4-hydroxy-3,5-dimethylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The IUPAC name of 2-tert-butyl-6-(4-hydroxy-3,5-dimethylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 3306083) is 2-tert-butyl-6-(4-hydroxy-3,5-dimethylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.
What is the SMILES notation for 2-tert-butyl-6-(4-hydroxy-3,5-dimethylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The canonical SMILES for 2-tert-butyl-6-(4-hydroxy-3,5-dimethylphenyl)-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(c1cc(C)c(O)c(C)c1)C1=CCC3C(=O)N(C(C)(C)C)C(=O)C3C1C2.
What is the InChIKey of 2-tert-butyl-6-(4-hydroxy-3,5-dimethylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is LAWDIXOLZHLIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO5/c1-13-9-16(10-14(2)25(13)32)22-17-7-8-18-23(28(35)30(27(18)34)29(4,5)6)19(17)12-20-21(31)11-15(3)26(33)24(20)22/h7,9-11,18-19,22-23,32H,8,12H2,1-6H3.
What are the key properties of 2-tert-butyl-6-(4-hydroxy-3,5-dimethylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
2-tert-butyl-6-(4-hydroxy-3,5-dimethylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 473.57 g/mol, XLogP of 4.24, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(4-hydroxy-3,5-dimethylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 3306083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).