5-[[3-methoxy-4-[[2,5,7,8-tetramethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C30H35NO6S — CID 72984506

About 5-[[3-methoxy-4-[[2,5,7,8-tetramethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[3-methoxy-4-[[2,5,7,8-tetramethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 72984506) has the molecular formula C30H35NO6S and a molecular weight of 537.68 g/mol. Its IUPAC name is 5-[[3-methoxy-4-[[2,5,7,8-tetramethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[3-methoxy-4-[[2,5,7,8-tetramethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 72984506
• Molecular Formula: C30H35NO6S
• Molecular Weight: 537.68 g/mol
• Exact Mass: 537.22
• IUPAC Name: 5-[[3-methoxy-4-[[2,5,7,8-tetramethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc(C=C2SC(=O)NC2=O)ccc1OCC1(C)CCc2c(C)c(OCC=C(C)C)c(C)c(C)c2O1
• InChI: InChI=1S/C30H35NO6S/c1-17(2)11-13-35-26-18(3)19(4)27-22(20(26)5)10-12-30(6,37-27)16-36-23-9-8-21(14-24(23)34-7)15-25-28(32)31-29(33)38-25/h8-9,11,14-15H,10,12-13,16H2,1-7H3,(H,31,32,33)
• InChIKey: ZSDPKKOYDDNPGL-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.68
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[3-methoxy-4-[[2,5,7,8-tetramethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[3-methoxy-4-[[2,5,7,8-tetramethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 72984506) is 5-[[3-methoxy-4-[[2,5,7,8-tetramethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[3-methoxy-4-[[2,5,7,8-tetramethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[3-methoxy-4-[[2,5,7,8-tetramethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is COc1cc(C=C2SC(=O)NC2=O)ccc1OCC1(C)CCc2c(C)c(OCC=C(C)C)c(C)c(C)c2O1.

What is the InChIKey of 5-[[3-methoxy-4-[[2,5,7,8-tetramethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is ZSDPKKOYDDNPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO6S/c1-17(2)11-13-35-26-18(3)19(4)27-22(20(26)5)10-12-30(6,37-27)16-36-23-9-8-21(14-24(23)34-7)15-25-28(32)31-29(33)38-25/h8-9,11,14-15H,10,12-13,16H2,1-7H3,(H,31,32,33).

What are the key properties of 5-[[3-methoxy-4-[[2,5,7,8-tetramethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

5-[[3-methoxy-4-[[2,5,7,8-tetramethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 537.68 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-methoxy-4-[[2,5,7,8-tetramethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 72984506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).