3-[(3aS,6R,11aS,11bR)-6-(2-hydroxy-3-methylphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid

C27H25NO7 — CID 6663716

IUPAC3-[(3aS,6R,11aS,11bR)-6-(2-hydroxy-3-methylphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid
SMILESCC1=CC(=O)C2=C(C[C@@H]3C(=CC[C@@H]4C(=O)N(CCC(=O)O)C(=O)[C@@H]43)[C@@H]2c2cccc(C)c2O)C1=O
InChIInChI=1S/C27H25NO7/c1-12-4-3-5-15(24(12)32)21-14-6-7-16-22(27(35)28(26(16)34)9-8-20(30)31)17(14)11-18-23(21)19(29)10-13(2)25(18)33/h3-6,10,16-17,21-22,32H,7-9,11H2,1-2H3,(H,30,31)/t16-,17+,21+,22-/m0/s1
InChIKeyYXPCZNAJNNDMDL-DVRVPYBTSA-N
MW475.50 g/mol
LogP2.60
Rot. Bonds4

About 3-[(3aS,6R,11aS,11bR)-6-(2-hydroxy-3-methylphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid

3-[(3aS,6R,11aS,11bR)-6-(2-hydroxy-3-methylphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid (PubChem CID 6663716) has the molecular formula C27H25NO7 and a molecular weight of 475.50 g/mol. Its IUPAC name is 3-[(3aS,6R,11aS,11bR)-6-(2-hydroxy-3-methylphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3aS,6R,11aS,11bR)-6-(2-hydroxy-3-methylphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid
PubChem CID6663716
Molecular FormulaC27H25NO7
Molecular Weight475.50 g/mol
Exact Mass475.16
IUPAC Name3-[(3aS,6R,11aS,11bR)-6-(2-hydroxy-3-methylphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid
SMILESCC1=CC(=O)C2=C(C[C@@H]3C(=CC[C@@H]4C(=O)N(CCC(=O)O)C(=O)[C@@H]43)[C@@H]2c2cccc(C)c2O)C1=O
InChIInChI=1S/C27H25NO7/c1-12-4-3-5-15(24(12)32)21-14-6-7-16-22(27(35)28(26(16)34)9-8-20(30)31)17(14)11-18-23(21)19(29)10-13(2)25(18)33/h3-6,10,16-17,21-22,32H,7-9,11H2,1-2H3,(H,30,31)/t16-,17+,21+,22-/m0/s1
InChIKeyYXPCZNAJNNDMDL-DVRVPYBTSA-N
XLogP2.60
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(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
(3aS,6R,11aS,11bR)-2-hydroxy-6-(2-hydroxy-3-methylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663701
(3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-3-methylphenyl)-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662168
6-[(3aS,6R,11aS,11bR)-6-(3-fluoro-2-hydroxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid
CID 6664896
6-[(3aS,6R,11aS,11bR)-6-(4-hydroxynaphthalen-1-yl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid
CID 6664782
(3aS,6R,11aS,11bR)-6-(2-hydroxyphenyl)-9-methyl-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663308
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
2-hydroxy-6-(2-hydroxy-3-methylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4290253
(3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-3-methylphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662183
3-[6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid
CID 5091411
6-(2-hydroxy-3-methylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
CID 5054474

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,6R,11aS,11bR)-6-(2-hydroxy-3-methylphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid?
The IUPAC name of 3-[(3aS,6R,11aS,11bR)-6-(2-hydroxy-3-methylphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid (CID 6663716) is 3-[(3aS,6R,11aS,11bR)-6-(2-hydroxy-3-methylphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid.
What is the SMILES notation for 3-[(3aS,6R,11aS,11bR)-6-(2-hydroxy-3-methylphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid?
The canonical SMILES for 3-[(3aS,6R,11aS,11bR)-6-(2-hydroxy-3-methylphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid is CC1=CC(=O)C2=C(C[C@@H]3C(=CC[C@@H]4C(=O)N(CCC(=O)O)C(=O)[C@@H]43)[C@@H]2c2cccc(C)c2O)C1=O.
What is the InChIKey of 3-[(3aS,6R,11aS,11bR)-6-(2-hydroxy-3-methylphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid?
The InChIKey is YXPCZNAJNNDMDL-DVRVPYBTSA-N. The full InChI is InChI=1S/C27H25NO7/c1-12-4-3-5-15(24(12)32)21-14-6-7-16-22(27(35)28(26(16)34)9-8-20(30)31)17(14)11-18-23(21)19(29)10-13(2)25(18)33/h3-6,10,16-17,21-22,32H,7-9,11H2,1-2H3,(H,30,31)/t16-,17+,21+,22-/m0/s1.
What are the key properties of 3-[(3aS,6R,11aS,11bR)-6-(2-hydroxy-3-methylphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid?
3-[(3aS,6R,11aS,11bR)-6-(2-hydroxy-3-methylphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid has a molecular weight of 475.50 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,6R,11aS,11bR)-6-(2-hydroxy-3-methylphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid is sourced from PubChem (CID 6663716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).