6-[(3aS,6R,11aS,11bR)-6-(2-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

C33H31NO7 — CID 6664706

About 6-[(3aS,6R,11aS,11bR)-6-(2-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

6-[(3aS,6R,11aS,11bR)-6-(2-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 (PubChem CID 6664706) has the molecular formula C33H31NO7 and a molecular weight of 553.61 g/mol. Its IUPAC name is 6-[(3aS,6R,11aS,11bR)-6-(2-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.

Molecular Properties

• Compound Name: 6-[(3aS,6R,11aS,11bR)-6-(2-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
• PubChem CID: 6664706
• Molecular Formula: C33H31NO7
• Molecular Weight: 553.61 g/mol
• Exact Mass: 553.21
• IUPAC Name: 6-[(3aS,6R,11aS,11bR)-6-(2-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
• SMILES: CC1=CC(=O)C2=C(C[C@@H]3C(=CC[C@@H]4C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]43)[C@@H]2c2c(O)ccc3ccccc23)C1=O
• InChI: InChI=1S/C33H31NO7/c1-17-15-25(36)29-23(31(17)39)16-22-20(30(29)28-19-8-5-4-7-18(19)10-13-24(28)35)11-12-21-27(22)33(41)34(32(21)40)14-6-2-3-9-26(37)38/h4-5,7-8,10-11,13,15,21-22,27,30,35H,2-3,6,9,12,14,16H2,1H3,(H,37,38)/t21-,22+,27-,30+/m0/s1
• InChIKey: DGLUNWORDXAEHC-NPZXKIDOSA-N
• XLogP: 4.62
• TPSA: 129.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.61
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(3aS,6R,11aS,11bR)-6-(2-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?

The IUPAC name of 6-[(3aS,6R,11aS,11bR)-6-(2-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 6664706) is 6-[(3aS,6R,11aS,11bR)-6-(2-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.

What is the SMILES notation for 6-[(3aS,6R,11aS,11bR)-6-(2-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?

The canonical SMILES for 6-[(3aS,6R,11aS,11bR)-6-(2-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 is CC1=CC(=O)C2=C(C[C@@H]3C(=CC[C@@H]4C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]43)[C@@H]2c2c(O)ccc3ccccc23)C1=O.

What is the InChIKey of 6-[(3aS,6R,11aS,11bR)-6-(2-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?

The InChIKey is DGLUNWORDXAEHC-NPZXKIDOSA-N. The full InChI is InChI=1S/C33H31NO7/c1-17-15-25(36)29-23(31(17)39)16-22-20(30(29)28-19-8-5-4-7-18(19)10-13-24(28)35)11-12-21-27(22)33(41)34(32(21)40)14-6-2-3-9-26(37)38/h4-5,7-8,10-11,13,15,21-22,27,30,35H,2-3,6,9,12,14,16H2,1H3,(H,37,38)/t21-,22+,27-,30+/m0/s1.

What are the key properties of 6-[(3aS,6R,11aS,11bR)-6-(2-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?

6-[(3aS,6R,11aS,11bR)-6-(2-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 has a molecular weight of 553.61 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3aS,6R,11aS,11bR)-6-(2-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 is sourced from PubChem (CID 6664706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).