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

C29H29NO8 — CID 6666149

About 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

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 (PubChem CID 6666149) has the molecular formula C29H29NO8 and a molecular weight of 519.55 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 6666149
• Molecular Formula: C29H29NO8
• Molecular Weight: 519.55 g/mol
• Exact Mass: 519.19
• IUPAC Name: 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
• SMILES: CC1=CC(=O)C2=C(C1=O)[C@@H](c1ccccc1OCCO)C1=CC[C@@H]3C(=O)N(CCCC(=O)O)C(=O)[C@@H]3[C@@H]1C2
• InChI: InChI=1S/C29H29NO8/c1-15-13-21(32)20-14-19-16(8-9-18-25(19)29(37)30(28(18)36)10-4-7-23(33)34)24(26(20)27(15)35)17-5-2-3-6-22(17)38-12-11-31/h2-3,5-6,8,13,18-19,24-25,31H,4,7,9-12,14H2,1H3,(H,33,34)/t18-,19+,24+,25-/m0/s1
• InChIKey: KNNVRULFJXRRCL-MKTUGGFXSA-N
• XLogP: 2.35
• TPSA: 138.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.55
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1=CC(=O)C2=C(C1=O)[C@@H](c1ccccc1OCCO)C1=CC[C@@H]3C(=O)N(CCCC(=O)O)C(=O)[C@@H]3[C@@H]1C2.

What is the InChIKey of 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?

The InChIKey is KNNVRULFJXRRCL-MKTUGGFXSA-N. The full InChI is InChI=1S/C29H29NO8/c1-15-13-21(32)20-14-19-16(8-9-18-25(19)29(37)30(28(18)36)10-4-7-23(33)34)24(26(20)27(15)35)17-5-2-3-6-22(17)38-12-11-31/h2-3,5-6,8,13,18-19,24-25,31H,4,7,9-12,14H2,1H3,(H,33,34)/t18-,19+,24+,25-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 519.55 g/mol, XLogP of 2.35, 8 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-[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 is sourced from PubChem (CID 6666149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).