(3R,5aR,8aS,8bR)-3-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

C29H32BrNO5S — CID 23946706

About (3R,5aR,8aS,8bR)-3-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

(3R,5aR,8aS,8bR)-3-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23946706) has the molecular formula C29H32BrNO5S and a molecular weight of 586.55 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-3-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

Molecular Properties

• Compound Name: (3R,5aR,8aS,8bR)-3-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• PubChem CID: 23946706
• Molecular Formula: C29H32BrNO5S
• Molecular Weight: 586.55 g/mol
• Exact Mass: 585.12
• IUPAC Name: (3R,5aR,8aS,8bR)-3-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• SMILES: CCC/C(=C\c1cc(Br)ccc1O)CC[C@H]1OC[C@H]2C1=C(CO)C[C@H]1C(=O)N(Cc3cccs3)C(=O)[C@H]12
• InChI: InChI=1S/C29H32BrNO5S/c1-2-4-17(11-18-12-20(30)7-8-24(18)33)6-9-25-26-19(15-32)13-22-27(23(26)16-36-25)29(35)31(28(22)34)14-21-5-3-10-37-21/h3,5,7-8,10-12,22-23,25,27,32-33H,2,4,6,9,13-16H2,1H3/b17-11+/t22-,23+,25-,27-/m1/s1
• InChIKey: BEIGWINMBWVQMP-DJHJDPQJSA-N
• XLogP: 5.69
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.55
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 (3R,5aR,8aS,8bR)-3-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The IUPAC name of (3R,5aR,8aS,8bR)-3-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23946706) is (3R,5aR,8aS,8bR)-3-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

What is the SMILES notation for (3R,5aR,8aS,8bR)-3-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The canonical SMILES for (3R,5aR,8aS,8bR)-3-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is CCC/C(=C\c1cc(Br)ccc1O)CC[C@H]1OC[C@H]2C1=C(CO)C[C@H]1C(=O)N(Cc3cccs3)C(=O)[C@H]12.

What is the InChIKey of (3R,5aR,8aS,8bR)-3-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The InChIKey is BEIGWINMBWVQMP-DJHJDPQJSA-N. The full InChI is InChI=1S/C29H32BrNO5S/c1-2-4-17(11-18-12-20(30)7-8-24(18)33)6-9-25-26-19(15-32)13-22-27(23(26)16-36-25)29(35)31(28(22)34)14-21-5-3-10-37-21/h3,5,7-8,10-12,22-23,25,27,32-33H,2,4,6,9,13-16H2,1H3/b17-11+/t22-,23+,25-,27-/m1/s1.

What are the key properties of (3R,5aR,8aS,8bR)-3-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

(3R,5aR,8aS,8bR)-3-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 586.55 g/mol, XLogP of 5.69, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5aR,8aS,8bR)-3-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23946706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).