6-[6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid

C31H33NO8 — CID 5015140

About 6-[6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid

6-[6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid (PubChem CID 5015140) has the molecular formula C31H33NO8 and a molecular weight of 547.60 g/mol. Its IUPAC name is 6-[6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid
• PubChem CID: 5015140
• Molecular Formula: C31H33NO8
• Molecular Weight: 547.60 g/mol
• Exact Mass: 547.22
• IUPAC Name: 6-[6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid
• SMILES: CC1=CC(=O)C2=C(CC3C(=CCC4C(=O)N(CCCCCC(=O)O)C(=O)C43)C2c2ccc(OCCO)cc2)C1=O
• InChI: InChI=1S/C31H33NO8/c1-17-15-24(34)28-23(29(17)37)16-22-20(26(28)18-6-8-19(9-7-18)40-14-13-33)10-11-21-27(22)31(39)32(30(21)38)12-4-2-3-5-25(35)36/h6-10,15,21-22,26-27,33H,2-5,11-14,16H2,1H3,(H,35,36)
• InChIKey: DWAMBKLLASTCPU-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 138.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.60
LogP ≤ 5	3.13
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': 'Aliphatic_long_chain', '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 6-[6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid?

The IUPAC name of 6-[6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid (CID 5015140) is 6-[6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid.

What is the SMILES notation for 6-[6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid?

The canonical SMILES for 6-[6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid is CC1=CC(=O)C2=C(CC3C(=CCC4C(=O)N(CCCCCC(=O)O)C(=O)C43)C2c2ccc(OCCO)cc2)C1=O.

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

The InChIKey is DWAMBKLLASTCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO8/c1-17-15-24(34)28-23(29(17)37)16-22-20(26(28)18-6-8-19(9-7-18)40-14-13-33)10-11-21-27(22)31(39)32(30(21)38)12-4-2-3-5-25(35)36/h6-10,15,21-22,26-27,33H,2-5,11-14,16H2,1H3,(H,35,36).

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

6-[6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid has a molecular weight of 547.60 g/mol, XLogP of 3.13, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid is sourced from PubChem (CID 5015140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).