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

C27H26ClNO5 — CID 3487473

IUPAC2-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
SMILESCC1=CC(=O)C2=C(CC3C(=CCC4C(=O)N(C(C)(C)C)C(=O)C43)C2c2cc(Cl)ccc2O)C1=O
InChIInChI=1S/C27H26ClNO5/c1-12-9-20(31)23-18(24(12)32)11-16-14(21(23)17-10-13(28)5-8-19(17)30)6-7-15-22(16)26(34)29(25(15)33)27(2,3)4/h5-6,8-10,15-16,21-22,30H,7,11H2,1-4H3
InChIKeyYUMFHTYGYLZSBP-UHFFFAOYSA-N
MW479.96 g/mol
LogP4.27
Rot. Bonds1

About 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

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 (PubChem CID 3487473) has the molecular formula C27H26ClNO5 and a molecular weight of 479.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID3487473
Molecular FormulaC27H26ClNO5
Molecular Weight479.96 g/mol
Exact Mass479.15
IUPAC Name2-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
SMILESCC1=CC(=O)C2=C(CC3C(=CCC4C(=O)N(C(C)(C)C)C(=O)C43)C2c2cc(Cl)ccc2O)C1=O
InChIInChI=1S/C27H26ClNO5/c1-12-9-20(31)23-18(24(12)32)11-16-14(21(23)17-10-13(28)5-8-19(17)30)6-7-15-22(16)26(34)29(25(15)33)27(2,3)4/h5-6,8-10,15-16,21-22,30H,7,11H2,1-4H3
InChIKeyYUMFHTYGYLZSBP-UHFFFAOYSA-N
XLogP4.27
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.96
LogP ≤ 54.27
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

(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
(3aS,6R,11aS,11bR)-6-(5-chloro-2-hydroxyphenyl)-2-(4-chlorophenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663584
2-tert-butyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5105468
(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
(3aS,6R,11aS,11bR)-9-bromo-6-(5-chloro-2-hydroxyphenyl)-2-hydroxy-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662067
2-(4-chlorophenyl)-6-(2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5092456
(3aS,6R,11aS,11bR)-6-(5-chloro-2-hydroxyphenyl)-2-(4-iodophenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665106
(3aS,6R,11aS,11bR)-2-tert-butyl-6-(2-hydroxy-4-phenylmethoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663816
6-(5-bromo-2-hydroxyphenyl)-2,9-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4049744
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
2-hydroxy-6-(2-hydroxy-5-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4605129
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=CC(=O)C2=C(CC3C(=CCC4C(=O)N(C(C)(C)C)C(=O)C43)C2c2cc(Cl)ccc2O)C1=O.
What is the InChIKey of 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?
The InChIKey is YUMFHTYGYLZSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClNO5/c1-12-9-20(31)23-18(24(12)32)11-16-14(21(23)17-10-13(28)5-8-19(17)30)6-7-15-22(16)26(34)29(25(15)33)27(2,3)4/h5-6,8-10,15-16,21-22,30H,7,11H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 479.96 g/mol, XLogP of 4.27, 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-(5-chloro-2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 3487473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).