methyl (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate

C30H35NO8 — CID 23918510

About methyl (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate

methyl (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate (PubChem CID 23918510) has the molecular formula C30H35NO8 and a molecular weight of 537.61 g/mol. Its IUPAC name is methyl (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: methyl (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate
• PubChem CID: 23918510
• Molecular Formula: C30H35NO8
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.24
• IUPAC Name: methyl (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate
• SMILES: CCC/C(=C\c1ccc(O)c2ccccc12)CC[C@@H](O)C1=C(CO)C[C@H]2C(=O)N(C(=O)OC)C(=O)[C@H]2[C@H]1CO
• InChI: InChI=1S/C30H35NO8/c1-3-6-17(13-18-10-12-24(34)21-8-5-4-7-20(18)21)9-11-25(35)26-19(15-32)14-22-27(23(26)16-33)29(37)31(28(22)36)30(38)39-2/h4-5,7-8,10,12-13,22-23,25,27,32-35H,3,6,9,11,14-16H2,1-2H3/b17-13+/t22-,23+,25-,27-/m1/s1
• InChIKey: GIGKBUOVPFKXNI-HAIBSNLUSA-N
• XLogP: 3.54
• TPSA: 144.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 methyl (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate?

The IUPAC name of methyl (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate (CID 23918510) is methyl (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate.

What is the SMILES notation for methyl (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate?

The canonical SMILES for methyl (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate is CCC/C(=C\c1ccc(O)c2ccccc12)CC[C@@H](O)C1=C(CO)C[C@H]2C(=O)N(C(=O)OC)C(=O)[C@H]2[C@H]1CO.

What is the InChIKey of methyl (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate?

The InChIKey is GIGKBUOVPFKXNI-HAIBSNLUSA-N. The full InChI is InChI=1S/C30H35NO8/c1-3-6-17(13-18-10-12-24(34)21-8-5-4-7-20(18)21)9-11-25(35)26-19(15-32)14-22-27(23(26)16-33)29(37)31(28(22)36)30(38)39-2/h4-5,7-8,10,12-13,22-23,25,27,32-35H,3,6,9,11,14-16H2,1-2H3/b17-13+/t22-,23+,25-,27-/m1/s1.

What are the key properties of methyl (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate?

methyl (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate has a molecular weight of 537.61 g/mol, XLogP of 3.54, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate is sourced from PubChem (CID 23918510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).