6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-5-methyl-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid

C27H36BNO8 — CID 23746815

About 6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-5-methyl-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid

6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-5-methyl-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid (PubChem CID 23746815) has the molecular formula C27H36BNO8 and a molecular weight of 513.40 g/mol. Its IUPAC name is 6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-5-methyl-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-5-methyl-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid
• PubChem CID: 23746815
• Molecular Formula: C27H36BNO8
• Molecular Weight: 513.40 g/mol
• Exact Mass: 513.25
• IUPAC Name: 6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-5-methyl-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid
• SMILES: CC1=C2[C@@H](CC/C(C)=C/c3ccc(CO)o3)OB(O)C[C@@H]2[C@@H]2C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]2C1
• InChI: InChI=1S/C27H36BNO8/c1-16(12-18-8-9-19(15-30)36-18)7-10-22-24-17(2)13-20-25(21(24)14-28(35)37-22)27(34)29(26(20)33)11-5-3-4-6-23(31)32/h8-9,12,20-22,25,30,35H,3-7,10-11,13-15H2,1-2H3,(H,31,32)/b16-12+/t20-,21+,22-,25-/m1/s1
• InChIKey: OHGPECNCNSHSSW-VRGAHTIOSA-N
• XLogP: 3.42
• TPSA: 137.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.40
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-5-methyl-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid?

The IUPAC name of 6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-5-methyl-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid (CID 23746815) is 6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-5-methyl-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid.

What is the SMILES notation for 6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-5-methyl-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid?

The canonical SMILES for 6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-5-methyl-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid is CC1=C2[C@@H](CC/C(C)=C/c3ccc(CO)o3)OB(O)C[C@@H]2[C@@H]2C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]2C1.

What is the InChIKey of 6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-5-methyl-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid?

The InChIKey is OHGPECNCNSHSSW-VRGAHTIOSA-N. The full InChI is InChI=1S/C27H36BNO8/c1-16(12-18-8-9-19(15-30)36-18)7-10-22-24-17(2)13-20-25(21(24)14-28(35)37-22)27(34)29(26(20)33)11-5-3-4-6-23(31)32/h8-9,12,20-22,25,30,35H,3-7,10-11,13-15H2,1-2H3,(H,31,32)/b16-12+/t20-,21+,22-,25-/m1/s1.

What are the key properties of 6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-5-methyl-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid?

6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-5-methyl-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid has a molecular weight of 513.40 g/mol, XLogP of 3.42, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-5-methyl-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid is sourced from PubChem (CID 23746815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).