6-[(3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid

C36H38N2O7 — CID 135811176

About 6-[(3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid

6-[(3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid (PubChem CID 135811176) has the molecular formula C36H38N2O7 and a molecular weight of 610.71 g/mol. Its IUPAC name is 6-[(3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid
• PubChem CID: 135811176
• Molecular Formula: C36H38N2O7
• Molecular Weight: 610.71 g/mol
• Exact Mass: 610.27
• IUPAC Name: 6-[(3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid
• SMILES: O=C(O)CCCCCN1C(=O)[C@@H]2[C@@H](CC(CO)=C3[C@@H](CC/C(=C/c4ccc(O)c5ccccc45)c4ccccn4)OC[C@@H]32)C1=O
• InChI: InChI=1S/C36H38N2O7/c39-20-24-19-27-34(36(44)38(35(27)43)17-7-1-2-11-32(41)42)28-21-45-31(33(24)28)15-13-23(29-10-5-6-16-37-29)18-22-12-14-30(40)26-9-4-3-8-25(22)26/h3-6,8-10,12,14,16,18,27-28,31,34,39-40H,1-2,7,11,13,15,17,19-21H2,(H,41,42)/b23-18-/t27-,28+,31-,34-/m1/s1
• InChIKey: KNZQQVYNSCINOE-GWZNYGGDSA-N
• XLogP: 5.22
• TPSA: 137.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.71
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[(3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid?

The IUPAC name of 6-[(3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid (CID 135811176) is 6-[(3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid.

What is the SMILES notation for 6-[(3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid?

The canonical SMILES for 6-[(3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid is O=C(O)CCCCCN1C(=O)[C@@H]2[C@@H](CC(CO)=C3[C@@H](CC/C(=C/c4ccc(O)c5ccccc45)c4ccccn4)OC[C@@H]32)C1=O.

What is the InChIKey of 6-[(3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid?

The InChIKey is KNZQQVYNSCINOE-GWZNYGGDSA-N. The full InChI is InChI=1S/C36H38N2O7/c39-20-24-19-27-34(36(44)38(35(27)43)17-7-1-2-11-32(41)42)28-21-45-31(33(24)28)15-13-23(29-10-5-6-16-37-29)18-22-12-14-30(40)26-9-4-3-8-25(22)26/h3-6,8-10,12,14,16,18,27-28,31,34,39-40H,1-2,7,11,13,15,17,19-21H2,(H,41,42)/b23-18-/t27-,28+,31-,34-/m1/s1.

What are the key properties of 6-[(3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid?

6-[(3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid has a molecular weight of 610.71 g/mol, XLogP of 5.22, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid is sourced from PubChem (CID 135811176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).