4-[6-(6-hydroxy-4H-chromen-3-yl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid

C30H27NO8 — CID 4174338

About 4-[6-(6-hydroxy-4H-chromen-3-yl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid

4-[6-(6-hydroxy-4H-chromen-3-yl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid (PubChem CID 4174338) has the molecular formula C30H27NO8 and a molecular weight of 529.55 g/mol. Its IUPAC name is 4-[6-(6-hydroxy-4H-chromen-3-yl)-9-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-[6-(6-hydroxy-4H-chromen-3-yl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid
• PubChem CID: 4174338
• Molecular Formula: C30H27NO8
• Molecular Weight: 529.55 g/mol
• Exact Mass: 529.17
• IUPAC Name: 4-[6-(6-hydroxy-4H-chromen-3-yl)-9-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(CC3C(=CCC4C(=O)N(CCCC(=O)O)C(=O)C43)C2C2=COc3ccc(O)cc3C2)C1=O
• InChI: InChI=1S/C30H27NO8/c1-14-9-22(33)27-21(28(14)36)12-20-18(25(27)16-10-15-11-17(32)4-7-23(15)39-13-16)5-6-19-26(20)30(38)31(29(19)37)8-2-3-24(34)35/h4-5,7,9,11,13,19-20,25-26,32H,2-3,6,8,10,12H2,1H3,(H,34,35)
• InChIKey: SCGQQXCPVUFKDM-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 138.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.55
LogP ≤ 5	3.04
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-[6-(6-hydroxy-4H-chromen-3-yl)-9-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-[6-(6-hydroxy-4H-chromen-3-yl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid (CID 4174338) is 4-[6-(6-hydroxy-4H-chromen-3-yl)-9-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-[6-(6-hydroxy-4H-chromen-3-yl)-9-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-[6-(6-hydroxy-4H-chromen-3-yl)-9-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(CC3C(=CCC4C(=O)N(CCCC(=O)O)C(=O)C43)C2C2=COc3ccc(O)cc3C2)C1=O.

What is the InChIKey of 4-[6-(6-hydroxy-4H-chromen-3-yl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid?

The InChIKey is SCGQQXCPVUFKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO8/c1-14-9-22(33)27-21(28(14)36)12-20-18(25(27)16-10-15-11-17(32)4-7-23(15)39-13-16)5-6-19-26(20)30(38)31(29(19)37)8-2-3-24(34)35/h4-5,7,9,11,13,19-20,25-26,32H,2-3,6,8,10,12H2,1H3,(H,34,35).

What are the key properties of 4-[6-(6-hydroxy-4H-chromen-3-yl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid?

4-[6-(6-hydroxy-4H-chromen-3-yl)-9-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 529.55 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(6-hydroxy-4H-chromen-3-yl)-9-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 4174338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).