6-[(3aS,4R,7aR)-5-[(E,1R)-5-(5-bromo-2-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid

C30H40BrNO7 — CID 23747208

About 6-[(3aS,4R,7aR)-5-[(E,1R)-5-(5-bromo-2-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid

6-[(3aS,4R,7aR)-5-[(E,1R)-5-(5-bromo-2-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid (PubChem CID 23747208) has the molecular formula C30H40BrNO7 and a molecular weight of 606.55 g/mol. Its IUPAC name is 6-[(3aS,4R,7aR)-5-[(E,1R)-5-(5-bromo-2-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(3aS,4R,7aR)-5-[(E,1R)-5-(5-bromo-2-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
• PubChem CID: 23747208
• Molecular Formula: C30H40BrNO7
• Molecular Weight: 606.55 g/mol
• Exact Mass: 605.20
• IUPAC Name: 6-[(3aS,4R,7aR)-5-[(E,1R)-5-(5-bromo-2-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
• SMILES: C/C(=C\c1cc(Br)ccc1O)CC[C@@H](O)C1=C(C(C)C)C[C@H]2C(=O)N(CCCCCC(=O)O)C(=O)[C@H]2[C@H]1CO
• InChI: InChI=1S/C30H40BrNO7/c1-17(2)21-15-22-28(30(39)32(29(22)38)12-6-4-5-7-26(36)37)23(16-33)27(21)25(35)10-8-18(3)13-19-14-20(31)9-11-24(19)34/h9,11,13-14,17,22-23,25,28,33-35H,4-8,10,12,15-16H2,1-3H3,(H,36,37)/b18-13+/t22-,23+,25-,28-/m1/s1
• InChIKey: RATGZELHVOWSMN-GALBQGEDSA-N
• XLogP: 4.91
• TPSA: 135.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.55
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[(3aS,4R,7aR)-5-[(E,1R)-5-(5-bromo-2-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid?

The IUPAC name of 6-[(3aS,4R,7aR)-5-[(E,1R)-5-(5-bromo-2-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid (CID 23747208) is 6-[(3aS,4R,7aR)-5-[(E,1R)-5-(5-bromo-2-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid.

What is the SMILES notation for 6-[(3aS,4R,7aR)-5-[(E,1R)-5-(5-bromo-2-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid?

The canonical SMILES for 6-[(3aS,4R,7aR)-5-[(E,1R)-5-(5-bromo-2-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid is C/C(=C\c1cc(Br)ccc1O)CC[C@@H](O)C1=C(C(C)C)C[C@H]2C(=O)N(CCCCCC(=O)O)C(=O)[C@H]2[C@H]1CO.

What is the InChIKey of 6-[(3aS,4R,7aR)-5-[(E,1R)-5-(5-bromo-2-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid?

The InChIKey is RATGZELHVOWSMN-GALBQGEDSA-N. The full InChI is InChI=1S/C30H40BrNO7/c1-17(2)21-15-22-28(30(39)32(29(22)38)12-6-4-5-7-26(36)37)23(16-33)27(21)25(35)10-8-18(3)13-19-14-20(31)9-11-24(19)34/h9,11,13-14,17,22-23,25,28,33-35H,4-8,10,12,15-16H2,1-3H3,(H,36,37)/b18-13+/t22-,23+,25-,28-/m1/s1.

What are the key properties of 6-[(3aS,4R,7aR)-5-[(E,1R)-5-(5-bromo-2-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid?

6-[(3aS,4R,7aR)-5-[(E,1R)-5-(5-bromo-2-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid has a molecular weight of 606.55 g/mol, XLogP of 4.91, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3aS,4R,7aR)-5-[(E,1R)-5-(5-bromo-2-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid is sourced from PubChem (CID 23747208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).