3-[6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid

C33H27NO8 — CID 3503530

IUPAC3-[6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
SMILESCOc1cc(C=CC2C3=CCC4C(=O)N(c5cccc(C(=O)O)c5)C(=O)C4C3CC3=C2C(=O)C(C)=CC3=O)ccc1O
InChIInChI=1S/C33H27NO8/c1-16-12-26(36)24-15-23-20(21(28(24)30(16)37)8-6-17-7-11-25(35)27(13-17)42-2)9-10-22-29(23)32(39)34(31(22)38)19-5-3-4-18(14-19)33(40)41/h3-9,11-14,21-23,29,35H,10,15H2,1-2H3,(H,40,41)
InChIKeyVJTHJMMXSBVMFJ-UHFFFAOYSA-N
MW565.58 g/mol
LogP4.28
Rot. Bonds5

About 3-[6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid

3-[6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid (PubChem CID 3503530) has the molecular formula C33H27NO8 and a molecular weight of 565.58 g/mol. Its IUPAC name is 3-[6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
PubChem CID3503530
Molecular FormulaC33H27NO8
Molecular Weight565.58 g/mol
Exact Mass565.17
IUPAC Name3-[6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
SMILESCOc1cc(C=CC2C3=CCC4C(=O)N(c5cccc(C(=O)O)c5)C(=O)C4C3CC3=C2C(=O)C(C)=CC3=O)ccc1O
InChIInChI=1S/C33H27NO8/c1-16-12-26(36)24-15-23-20(21(28(24)30(16)37)8-6-17-7-11-25(35)27(13-17)42-2)9-10-22-29(23)32(39)34(31(22)38)19-5-3-4-18(14-19)33(40)41/h3-9,11-14,21-23,29,35H,10,15H2,1-2H3,(H,40,41)
InChIKeyVJTHJMMXSBVMFJ-UHFFFAOYSA-N
XLogP4.28
TPSA138.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.58
LogP ≤ 54.28
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

6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5000776
(3aS,6S,11aS,11bR)-2-benzyl-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666007
(3aS,6S,11aS,11bR)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-9-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664518
3-[6-(2-hydroxy-6-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
CID 4155281
(3aS,6S,11aS,11bR)-2-(4-ethenylphenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666049
3-[6-(4-hydroxy-2-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
CID 3332133
(3aS,6S,11aS,11bR)-2-(4-chlorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666054
6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3576268
3-[6-(4-hydroxynaphthalen-1-yl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
CID 3406472
6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-9-methyl-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3624097
6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-9-methyl-2-(thiophen-2-ylmethyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4604226
6-[6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid
CID 4100672

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid?
The IUPAC name of 3-[6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid (CID 3503530) is 3-[6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid.
What is the SMILES notation for 3-[6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid?
The canonical SMILES for 3-[6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid is COc1cc(C=CC2C3=CCC4C(=O)N(c5cccc(C(=O)O)c5)C(=O)C4C3CC3=C2C(=O)C(C)=CC3=O)ccc1O.
What is the InChIKey of 3-[6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid?
The InChIKey is VJTHJMMXSBVMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27NO8/c1-16-12-26(36)24-15-23-20(21(28(24)30(16)37)8-6-17-7-11-25(35)27(13-17)42-2)9-10-22-29(23)32(39)34(31(22)38)19-5-3-4-18(14-19)33(40)41/h3-9,11-14,21-23,29,35H,10,15H2,1-2H3,(H,40,41).
What are the key properties of 3-[6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid?
3-[6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid has a molecular weight of 565.58 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid is sourced from PubChem (CID 3503530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).