(5S)-5-[(5R)-4,5-dimethoxycyclohexa-1,3-dien-1-yl]-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione

C26H32N2O6 — CID 51707410

About (5S)-5-[(5R)-4,5-dimethoxycyclohexa-1,3-dien-1-yl]-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione

(5S)-5-[(5R)-4,5-dimethoxycyclohexa-1,3-dien-1-yl]-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (PubChem CID 51707410) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is (5S)-5-[(5R)-4,5-dimethoxycyclohexa-1,3-dien-1-yl]-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-5-[(5R)-4,5-dimethoxycyclohexa-1,3-dien-1-yl]-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 51707410
• Molecular Formula: C26H32N2O6
• Molecular Weight: 468.55 g/mol
• Exact Mass: 468.23
• IUPAC Name: (5S)-5-[(5R)-4,5-dimethoxycyclohexa-1,3-dien-1-yl]-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
• SMILES: COC1=CC=C([C@H]2C(=C(O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)C[C@H]1OC
• InChI: InChI=1S/C26H32N2O6/c1-15-12-18-13-17(7-8-19(18)34-15)24(29)22-23(16-6-9-20(32-4)21(14-16)33-5)28(11-10-27(2)3)26(31)25(22)30/h6-9,13,15,21,23,29H,10-12,14H2,1-5H3/t15-,21-,23+/m1/s1
• InChIKey: SVRFTVHZVAHAIL-AECOYVPUSA-N
• XLogP: 2.50
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.55
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(5R)-4,5-dimethoxycyclohexa-1,3-dien-1-yl]-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (5S)-5-[(5R)-4,5-dimethoxycyclohexa-1,3-dien-1-yl]-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (CID 51707410) is (5S)-5-[(5R)-4,5-dimethoxycyclohexa-1,3-dien-1-yl]-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (5S)-5-[(5R)-4,5-dimethoxycyclohexa-1,3-dien-1-yl]-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (5S)-5-[(5R)-4,5-dimethoxycyclohexa-1,3-dien-1-yl]-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione is COC1=CC=C([C@H]2C(=C(O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)C[C@H]1OC.

What is the InChIKey of (5S)-5-[(5R)-4,5-dimethoxycyclohexa-1,3-dien-1-yl]-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione?

The InChIKey is SVRFTVHZVAHAIL-AECOYVPUSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-15-12-18-13-17(7-8-19(18)34-15)24(29)22-23(16-6-9-20(32-4)21(14-16)33-5)28(11-10-27(2)3)26(31)25(22)30/h6-9,13,15,21,23,29H,10-12,14H2,1-5H3/t15-,21-,23+/m1/s1.

What are the key properties of (5S)-5-[(5R)-4,5-dimethoxycyclohexa-1,3-dien-1-yl]-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione?

(5S)-5-[(5R)-4,5-dimethoxycyclohexa-1,3-dien-1-yl]-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 468.55 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[(5R)-4,5-dimethoxycyclohexa-1,3-dien-1-yl]-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 51707410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).