(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-5-propyl-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione

C29H36BNO6S — CID 23945972

About (4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-5-propyl-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione

(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-5-propyl-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (PubChem CID 23945972) has the molecular formula C29H36BNO6S and a molecular weight of 537.49 g/mol. Its IUPAC name is (4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-5-propyl-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione.

Molecular Properties

• Compound Name: (4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-5-propyl-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
• PubChem CID: 23945972
• Molecular Formula: C29H36BNO6S
• Molecular Weight: 537.49 g/mol
• Exact Mass: 537.24
• IUPAC Name: (4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-5-propyl-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
• SMILES: CCCC1=C2[C@@H](CC/C(=C/c3ccc(CO)o3)CC)OB(O)C[C@@H]2[C@@H]2C(=O)N(Cc3cccs3)C(=O)[C@@H]2C1
• InChI: InChI=1S/C29H36BNO6S/c1-3-6-19-14-23-27(29(34)31(28(23)33)16-22-7-5-12-38-22)24-15-30(35)37-25(26(19)24)11-8-18(4-2)13-20-9-10-21(17-32)36-20/h5,7,9-10,12-13,23-25,27,32,35H,3-4,6,8,11,14-17H2,1-2H3/b18-13+/t23-,24+,25-,27-/m1/s1
• InChIKey: JKORMRHHZYYSMY-RYOBNDQLSA-N
• XLogP: 5.20
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.49
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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 (4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-5-propyl-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?

The IUPAC name of (4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-5-propyl-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (CID 23945972) is (4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-5-propyl-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione.

What is the SMILES notation for (4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-5-propyl-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?

The canonical SMILES for (4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-5-propyl-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is CCCC1=C2[C@@H](CC/C(=C/c3ccc(CO)o3)CC)OB(O)C[C@@H]2[C@@H]2C(=O)N(Cc3cccs3)C(=O)[C@@H]2C1.

What is the InChIKey of (4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-5-propyl-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?

The InChIKey is JKORMRHHZYYSMY-RYOBNDQLSA-N. The full InChI is InChI=1S/C29H36BNO6S/c1-3-6-19-14-23-27(29(34)31(28(23)33)16-22-7-5-12-38-22)24-15-30(35)37-25(26(19)24)11-8-18(4-2)13-20-9-10-21(17-32)36-20/h5,7,9-10,12-13,23-25,27,32,35H,3-4,6,8,11,14-17H2,1-2H3/b18-13+/t23-,24+,25-,27-/m1/s1.

What are the key properties of (4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-5-propyl-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?

(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-5-propyl-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione has a molecular weight of 537.49 g/mol, XLogP of 5.20, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-5-propyl-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is sourced from PubChem (CID 23945972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).