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

C27H25NO8 — CID 6665692

IUPAC3-[(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
SMILESCOc1cc(O)ccc1[C@H]1C2=CC[C@@H]3C(=O)N(CCC(=O)O)C(=O)[C@@H]3[C@@H]2CC2=C1C(=O)C(C)=CC2=O
InChIInChI=1S/C27H25NO8/c1-12-9-19(30)18-11-17-14(5-6-16-23(17)27(35)28(26(16)34)8-7-21(31)32)22(24(18)25(12)33)15-4-3-13(29)10-20(15)36-2/h3-5,9-10,16-17,22-23,29H,6-8,11H2,1-2H3,(H,31,32)/t16-,17+,22+,23-/m0/s1
InChIKeyDLMBVSACYWZXGS-QOKUDNMUSA-N
MW491.50 g/mol
LogP2.31
Rot. Bonds5

About 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

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 (PubChem CID 6665692) has the molecular formula C27H25NO8 and a molecular weight of 491.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID6665692
Molecular FormulaC27H25NO8
Molecular Weight491.50 g/mol
Exact Mass491.16
IUPAC Name3-[(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
SMILESCOc1cc(O)ccc1[C@H]1C2=CC[C@@H]3C(=O)N(CCC(=O)O)C(=O)[C@@H]3[C@@H]2CC2=C1C(=O)C(C)=CC2=O
InChIInChI=1S/C27H25NO8/c1-12-9-19(30)18-11-17-14(5-6-16-23(17)27(35)28(26(16)34)8-7-21(31)32)22(24(18)25(12)33)15-4-3-13(29)10-20(15)36-2/h3-5,9-10,16-17,22-23,29H,6-8,11H2,1-2H3,(H,31,32)/t16-,17+,22+,23-/m0/s1
InChIKeyDLMBVSACYWZXGS-QOKUDNMUSA-N
XLogP2.31
TPSA138.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 52.31
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

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-benzyl-6-(4-hydroxy-2-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4229405
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
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
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
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,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-2-methoxyphenyl)-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662624
(3aS,6R,11aS,11bR)-2-(4-ethylphenyl)-6-(4-hydroxy-2-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665668
6-(4-hydroxy-2-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4204928
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
(3aS,6R,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-(4-hydroxy-2-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665670
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(O)ccc1[C@H]1C2=CC[C@@H]3C(=O)N(CCC(=O)O)C(=O)[C@@H]3[C@@H]2CC2=C1C(=O)C(C)=CC2=O.
What is the InChIKey of 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?
The InChIKey is DLMBVSACYWZXGS-QOKUDNMUSA-N. The full InChI is InChI=1S/C27H25NO8/c1-12-9-19(30)18-11-17-14(5-6-16-23(17)27(35)28(26(16)34)8-7-21(31)32)22(24(18)25(12)33)15-4-3-13(29)10-20(15)36-2/h3-5,9-10,16-17,22-23,29H,6-8,11H2,1-2H3,(H,31,32)/t16-,17+,22+,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 491.50 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6665692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).