6-[(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid

C34H43NO8 — CID 23890320

About 6-[(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid

6-[(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid (PubChem CID 23890320) has the molecular formula C34H43NO8 and a molecular weight of 593.72 g/mol. Its IUPAC name is 6-[(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
• PubChem CID: 23890320
• Molecular Formula: C34H43NO8
• Molecular Weight: 593.72 g/mol
• Exact Mass: 593.30
• IUPAC Name: 6-[(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
• SMILES: CCCC1=C([C@H](O)CC/C(=C/c2ccc(CO)o2)c2ccccc2)[C@H](CO)[C@@H]2C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]2C1
• InChI: InChI=1S/C34H43NO8/c1-2-9-24-19-27-32(34(42)35(33(27)41)17-8-4-7-12-30(39)40)28(21-37)31(24)29(38)16-13-23(22-10-5-3-6-11-22)18-25-14-15-26(20-36)43-25/h3,5-6,10-11,14-15,18,27-29,32,36-38H,2,4,7-9,12-13,16-17,19-21H2,1H3,(H,39,40)/b23-18-/t27-,28+,29-,32-/m1/s1
• InChIKey: CKERMOOLHZDGHI-DEFQOXQTSA-N
• XLogP: 4.81
• TPSA: 148.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.72
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	4
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-[(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid?

The IUPAC name of 6-[(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid (CID 23890320) is 6-[(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid.

What is the SMILES notation for 6-[(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid?

The canonical SMILES for 6-[(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid is CCCC1=C([C@H](O)CC/C(=C/c2ccc(CO)o2)c2ccccc2)[C@H](CO)[C@@H]2C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]2C1.

What is the InChIKey of 6-[(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid?

The InChIKey is CKERMOOLHZDGHI-DEFQOXQTSA-N. The full InChI is InChI=1S/C34H43NO8/c1-2-9-24-19-27-32(34(42)35(33(27)41)17-8-4-7-12-30(39)40)28(21-37)31(24)29(38)16-13-23(22-10-5-3-6-11-22)18-25-14-15-26(20-36)43-25/h3,5-6,10-11,14-15,18,27-29,32,36-38H,2,4,7-9,12-13,16-17,19-21H2,1H3,(H,39,40)/b23-18-/t27-,28+,29-,32-/m1/s1.

What are the key properties of 6-[(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid?

6-[(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid has a molecular weight of 593.72 g/mol, XLogP of 4.81, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid is sourced from PubChem (CID 23890320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).