6-[(3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid

C43H55NO9Si — CID 23946291

About 6-[(3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid

6-[(3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid (PubChem CID 23946291) has the molecular formula C43H55NO9Si and a molecular weight of 758.00 g/mol. Its IUPAC name is 6-[(3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
• PubChem CID: 23946291
• Molecular Formula: C43H55NO9Si
• Molecular Weight: 758.00 g/mol
• Exact Mass: 757.36
• IUPAC Name: 6-[(3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
• SMILES: C/C(=C\c1ccc(CO)o1)CC[C@@H](O)C1=C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]2C(=O)N(CCCCCC(=O)O)C(=O)[C@H]2[C@H]1CO
• InChI: InChI=1S/C43H55NO9Si/c1-29(24-31-20-21-32(26-45)53-31)19-22-37(47)39-30(25-35-40(36(39)27-46)42(51)44(41(35)50)23-13-7-12-18-38(48)49)28-52-54(43(2,3)4,33-14-8-5-9-15-33)34-16-10-6-11-17-34/h5-6,8-11,14-17,20-21,24,35-37,40,45-47H,7,12-13,18-19,22-23,25-28H2,1-4H3,(H,48,49)/b29-24+/t35-,36+,37-,40-/m1/s1
• InChIKey: WPLGDGVJKQOPEZ-PEYJMGQBSA-N
• XLogP: 5.45
• TPSA: 157.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.00
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[(3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid?

The IUPAC name of 6-[(3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid (CID 23946291) is 6-[(3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid.

What is the SMILES notation for 6-[(3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid?

The canonical SMILES for 6-[(3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid is C/C(=C\c1ccc(CO)o1)CC[C@@H](O)C1=C(CO[Si](c2ccccc2)(c2ccccc2)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)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid?

The InChIKey is WPLGDGVJKQOPEZ-PEYJMGQBSA-N. The full InChI is InChI=1S/C43H55NO9Si/c1-29(24-31-20-21-32(26-45)53-31)19-22-37(47)39-30(25-35-40(36(39)27-46)42(51)44(41(35)50)23-13-7-12-18-38(48)49)28-52-54(43(2,3)4,33-14-8-5-9-15-33)34-16-10-6-11-17-34/h5-6,8-11,14-17,20-21,24,35-37,40,45-47H,7,12-13,18-19,22-23,25-28H2,1-4H3,(H,48,49)/b29-24+/t35-,36+,37-,40-/m1/s1.

What are the key properties of 6-[(3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid?

6-[(3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid has a molecular weight of 758.00 g/mol, XLogP of 5.45, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid is sourced from PubChem (CID 23946291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).