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

C28H27NO8 — CID 6665959

IUPAC4-[(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
SMILESCOc1cc([C@H]2C3=CC[C@@H]4C(=O)N(CCCC(=O)O)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C(C)=CC3=O)ccc1O
InChIInChI=1S/C28H27NO8/c1-13-10-20(31)18-12-17-15(23(25(18)26(13)34)14-5-8-19(30)21(11-14)37-2)6-7-16-24(17)28(36)29(27(16)35)9-3-4-22(32)33/h5-6,8,10-11,16-17,23-24,30H,3-4,7,9,12H2,1-2H3,(H,32,33)/t16-,17+,23-,24-/m0/s1
InChIKeyZIPWXVZZEGJJGY-OOADCZFESA-N
MW505.52 g/mol
LogP2.70
Rot. Bonds6

About 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

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 (PubChem CID 6665959) has the molecular formula C28H27NO8 and a molecular weight of 505.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID6665959
Molecular FormulaC28H27NO8
Molecular Weight505.52 g/mol
Exact Mass505.17
IUPAC Name4-[(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
SMILESCOc1cc([C@H]2C3=CC[C@@H]4C(=O)N(CCCC(=O)O)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C(C)=CC3=O)ccc1O
InChIInChI=1S/C28H27NO8/c1-13-10-20(31)18-12-17-15(23(25(18)26(13)34)14-5-8-19(30)21(11-14)37-2)6-7-16-24(17)28(36)29(27(16)35)9-3-4-22(32)33/h5-6,8,10-11,16-17,23-24,30H,3-4,7,9,12H2,1-2H3,(H,32,33)/t16-,17+,23-,24-/m0/s1
InChIKeyZIPWXVZZEGJJGY-OOADCZFESA-N
XLogP2.70
TPSA138.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.52
LogP ≤ 52.70
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

4-[6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid
CID 5055881
4-[(3aS,6R,11aS,11bR)-6-(2-hydroxy-3-methoxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid
CID 6663413
3-[(3aS,6R,11aS,11bR)-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]propanoic acid
CID 6665692
3-[6-(2-hydroxy-4-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid
CID 5016712
(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
4-[(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid
CID 6662767
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
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]-2-hydroxybenzoic acid
CID 6665965
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
6-(3-ethoxy-4-hydroxyphenyl)-2,8-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3602348
4-[(3aS,6R,11aS,11bR)-6-(5-bromo-2-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid
CID 6663565
4-[(3aS,6R,11aS,11bR)-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid
CID 6666149

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc([C@H]2C3=CC[C@@H]4C(=O)N(CCCC(=O)O)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C(C)=CC3=O)ccc1O.
What is the InChIKey of 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?
The InChIKey is ZIPWXVZZEGJJGY-OOADCZFESA-N. The full InChI is InChI=1S/C28H27NO8/c1-13-10-20(31)18-12-17-15(23(25(18)26(13)34)14-5-8-19(30)21(11-14)37-2)6-7-16-24(17)28(36)29(27(16)35)9-3-4-22(32)33/h5-6,8,10-11,16-17,23-24,30H,3-4,7,9,12H2,1-2H3,(H,32,33)/t16-,17+,23-,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 505.52 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6665959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).