(3aS,4R,7aR)-2-cyclohexyl-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C33H42N2O6 — CID 23946282

About (3aS,4R,7aR)-2-cyclohexyl-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aR)-2-cyclohexyl-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23946282) has the molecular formula C33H42N2O6 and a molecular weight of 562.71 g/mol. Its IUPAC name is (3aS,4R,7aR)-2-cyclohexyl-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aS,4R,7aR)-2-cyclohexyl-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• PubChem CID: 23946282
• Molecular Formula: C33H42N2O6
• Molecular Weight: 562.71 g/mol
• Exact Mass: 562.30
• IUPAC Name: (3aS,4R,7aR)-2-cyclohexyl-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• SMILES: CCCC1=C([C@H](O)CC/C(=C/c2ccc(CO)o2)c2ccccn2)[C@H](CO)[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2C1
• InChI: InChI=1S/C33H42N2O6/c1-2-8-22-18-26-31(33(40)35(32(26)39)23-9-4-3-5-10-23)27(20-37)30(22)29(38)15-12-21(28-11-6-7-16-34-28)17-24-13-14-25(19-36)41-24/h6-7,11,13-14,16-17,23,26-27,29,31,36-38H,2-5,8-10,12,15,18-20H2,1H3/b21-17-/t26-,27+,29-,31-/m1/s1
• InChIKey: JBUXDEJEIZUSIU-CSWXUUETSA-N
• XLogP: 4.89
• TPSA: 124.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.71
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-2-cyclohexyl-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The IUPAC name of (3aS,4R,7aR)-2-cyclohexyl-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23946282) is (3aS,4R,7aR)-2-cyclohexyl-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

What is the SMILES notation for (3aS,4R,7aR)-2-cyclohexyl-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The canonical SMILES for (3aS,4R,7aR)-2-cyclohexyl-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCCC1=C([C@H](O)CC/C(=C/c2ccc(CO)o2)c2ccccn2)[C@H](CO)[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2C1.

What is the InChIKey of (3aS,4R,7aR)-2-cyclohexyl-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The InChIKey is JBUXDEJEIZUSIU-CSWXUUETSA-N. The full InChI is InChI=1S/C33H42N2O6/c1-2-8-22-18-26-31(33(40)35(32(26)39)23-9-4-3-5-10-23)27(20-37)30(22)29(38)15-12-21(28-11-6-7-16-34-28)17-24-13-14-25(19-36)41-24/h6-7,11,13-14,16-17,23,26-27,29,31,36-38H,2-5,8-10,12,15,18-20H2,1H3/b21-17-/t26-,27+,29-,31-/m1/s1.

What are the key properties of (3aS,4R,7aR)-2-cyclohexyl-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

(3aS,4R,7aR)-2-cyclohexyl-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 562.71 g/mol, XLogP of 4.89, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,7aR)-2-cyclohexyl-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23946282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).