(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(3-hydroxyphenyl)-4-phenylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C33H35NO6S — CID 23918287

About (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(3-hydroxyphenyl)-4-phenylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(3-hydroxyphenyl)-4-phenylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23918287) has the molecular formula C33H35NO6S and a molecular weight of 573.71 g/mol. Its IUPAC name is (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(3-hydroxyphenyl)-4-phenylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(3-hydroxyphenyl)-4-phenylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• PubChem CID: 23918287
• Molecular Formula: C33H35NO6S
• Molecular Weight: 573.71 g/mol
• Exact Mass: 573.22
• IUPAC Name: (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(3-hydroxyphenyl)-4-phenylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• SMILES: COCC1=C([C@H](O)CC/C(=C/c2cccc(O)c2)c2ccccc2)[C@H](CO)[C@@H]2C(=O)N(Cc3cccs3)C(=O)[C@@H]2C1
• InChI: InChI=1S/C33H35NO6S/c1-40-20-24-17-27-31(33(39)34(32(27)38)18-26-11-6-14-41-26)28(19-35)30(24)29(37)13-12-23(22-8-3-2-4-9-22)15-21-7-5-10-25(36)16-21/h2-11,14-16,27-29,31,35-37H,12-13,17-20H2,1H3/b23-15-/t27-,28+,29-,31-/m1/s1
• InChIKey: SVDFONUWRWGEGU-VVSSHMHISA-N
• XLogP: 4.89
• TPSA: 107.30 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	573.71
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(3-hydroxyphenyl)-4-phenylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The IUPAC name of (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(3-hydroxyphenyl)-4-phenylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23918287) is (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(3-hydroxyphenyl)-4-phenylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

What is the SMILES notation for (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(3-hydroxyphenyl)-4-phenylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The canonical SMILES for (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(3-hydroxyphenyl)-4-phenylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is COCC1=C([C@H](O)CC/C(=C/c2cccc(O)c2)c2ccccc2)[C@H](CO)[C@@H]2C(=O)N(Cc3cccs3)C(=O)[C@@H]2C1.

What is the InChIKey of (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(3-hydroxyphenyl)-4-phenylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The InChIKey is SVDFONUWRWGEGU-VVSSHMHISA-N. The full InChI is InChI=1S/C33H35NO6S/c1-40-20-24-17-27-31(33(39)34(32(27)38)18-26-11-6-14-41-26)28(19-35)30(24)29(37)13-12-23(22-8-3-2-4-9-22)15-21-7-5-10-25(36)16-21/h2-11,14-16,27-29,31,35-37H,12-13,17-20H2,1H3/b23-15-/t27-,28+,29-,31-/m1/s1.

What are the key properties of (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(3-hydroxyphenyl)-4-phenylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(3-hydroxyphenyl)-4-phenylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 573.71 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)-5-[(Z,1R)-1-hydroxy-5-(3-hydroxyphenyl)-4-phenylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23918287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).