(3aS,6R,11aS,11bR)-6-(4-hydroxy-3-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C32H29NO7 — CID 6664425

IUPAC(3aS,6R,11aS,11bR)-6-(4-hydroxy-3-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCOc1cc([C@H]2C3=CC[C@@H]4C(=O)N(CCc5ccc(O)cc5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C=C(C)C3=O)ccc1O
InChIInChI=1S/C32H29NO7/c1-16-13-25(36)29-23(30(16)37)15-22-20(27(29)18-5-10-24(35)26(14-18)40-2)8-9-21-28(22)32(39)33(31(21)38)12-11-17-3-6-19(34)7-4-17/h3-8,10,13-14,21-22,27-28,34-35H,9,11-12,15H2,1-2H3/t21-,22+,27-,28-/m0/s1
InChIKeyNHEPTDDFOZLPFH-DEQMQSMYSA-N
MW539.58 g/mol
LogP3.78
Rot. Bonds5

About (3aS,6R,11aS,11bR)-6-(4-hydroxy-3-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,11aS,11bR)-6-(4-hydroxy-3-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6664425) has the molecular formula C32H29NO7 and a molecular weight of 539.58 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-6-(4-hydroxy-3-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-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-(4-hydroxy-3-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID6664425
Molecular FormulaC32H29NO7
Molecular Weight539.58 g/mol
Exact Mass539.19
IUPAC Name(3aS,6R,11aS,11bR)-6-(4-hydroxy-3-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCOc1cc([C@H]2C3=CC[C@@H]4C(=O)N(CCc5ccc(O)cc5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C=C(C)C3=O)ccc1O
InChIInChI=1S/C32H29NO7/c1-16-13-25(36)29-23(30(16)37)15-22-20(27(29)18-5-10-24(35)26(14-18)40-2)8-9-21-28(22)32(39)33(31(21)38)12-11-17-3-6-19(34)7-4-17/h3-8,10,13-14,21-22,27-28,34-35H,9,11-12,15H2,1-2H3/t21-,22+,27-,28-/m0/s1
InChIKeyNHEPTDDFOZLPFH-DEQMQSMYSA-N
XLogP3.78
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.58
LogP ≤ 53.78
H-Bond Donors ≤ 52
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'}

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Related Compounds

(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
6-(3-fluoro-4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5068945
6-(4-hydroxy-3-methoxyphenyl)-9-methyl-2-(thiophen-2-ylmethyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4306870
4-[(3aS,6R,11aS,11bR)-6-(4-hydroxy-3-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid
CID 6665959
(3aS,6R,11aS,11bR)-6-(2-hydroxy-5-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665147
(3aS,6R,11aS,11bR)-6-(3-ethoxy-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663437
6-(3-ethoxy-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5051605
2-ethyl-6-(4-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4078519
(3aS,6R,11aS,11bR)-6-(5-chloro-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665109
6-(4-hydroxy-3-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5140103
6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-[2-(4-hydroxyphenyl)ethyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4256355
(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

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,11aS,11bR)-6-(4-hydroxy-3-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-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-(4-hydroxy-3-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 6664425) is (3aS,6R,11aS,11bR)-6-(4-hydroxy-3-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-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-(4-hydroxy-3-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-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-(4-hydroxy-3-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1cc([C@H]2C3=CC[C@@H]4C(=O)N(CCc5ccc(O)cc5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C=C(C)C3=O)ccc1O.
What is the InChIKey of (3aS,6R,11aS,11bR)-6-(4-hydroxy-3-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is NHEPTDDFOZLPFH-DEQMQSMYSA-N. The full InChI is InChI=1S/C32H29NO7/c1-16-13-25(36)29-23(30(16)37)15-22-20(27(29)18-5-10-24(35)26(14-18)40-2)8-9-21-28(22)32(39)33(31(21)38)12-11-17-3-6-19(34)7-4-17/h3-8,10,13-14,21-22,27-28,34-35H,9,11-12,15H2,1-2H3/t21-,22+,27-,28-/m0/s1.
What are the key properties of (3aS,6R,11aS,11bR)-6-(4-hydroxy-3-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
(3aS,6R,11aS,11bR)-6-(4-hydroxy-3-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 539.58 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,11aS,11bR)-6-(4-hydroxy-3-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6664425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).