S-[(Z)-3-oxo-1-[3-[[2,5,7,8-tetramethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]prop-1-en-2-yl] carbamothioate

C29H35NO5S — CID 89068393

About S-[(Z)-3-oxo-1-[3-[[2,5,7,8-tetramethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]prop-1-en-2-yl] carbamothioate

S-[(Z)-3-oxo-1-[3-[[2,5,7,8-tetramethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]prop-1-en-2-yl] carbamothioate (PubChem CID 89068393) has the molecular formula C29H35NO5S and a molecular weight of 509.67 g/mol. Its IUPAC name is S-[(Z)-3-oxo-1-[3-[[2,5,7,8-tetramethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]prop-1-en-2-yl] carbamothioate.

Molecular Properties

• Compound Name: S-[(Z)-3-oxo-1-[3-[[2,5,7,8-tetramethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]prop-1-en-2-yl] carbamothioate
• PubChem CID: 89068393
• Molecular Formula: C29H35NO5S
• Molecular Weight: 509.67 g/mol
• Exact Mass: 509.22
• IUPAC Name: S-[(Z)-3-oxo-1-[3-[[2,5,7,8-tetramethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]prop-1-en-2-yl] carbamothioate
• SMILES: CC(C)=CCOc1c(C)c(C)c2c(c1C)CCC(C)(COc1cccc(/C=C(/C=O)SC(N)=O)c1)O2
• InChI: InChI=1S/C29H35NO5S/c1-18(2)11-13-33-26-19(3)20(4)27-25(21(26)5)10-12-29(6,35-27)17-34-23-9-7-8-22(14-23)15-24(16-31)36-28(30)32/h7-9,11,14-16H,10,12-13,17H2,1-6H3,(H2,30,32)/b24-15-
• InChIKey: DPGZEFKAKSJWES-IWIPYMOSSA-N
• XLogP: 6.47
• TPSA: 87.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.67
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 S-[(Z)-3-oxo-1-[3-[[2,5,7,8-tetramethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]prop-1-en-2-yl] carbamothioate?

The IUPAC name of S-[(Z)-3-oxo-1-[3-[[2,5,7,8-tetramethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]prop-1-en-2-yl] carbamothioate (CID 89068393) is S-[(Z)-3-oxo-1-[3-[[2,5,7,8-tetramethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]prop-1-en-2-yl] carbamothioate.

What is the SMILES notation for S-[(Z)-3-oxo-1-[3-[[2,5,7,8-tetramethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]prop-1-en-2-yl] carbamothioate?

The canonical SMILES for S-[(Z)-3-oxo-1-[3-[[2,5,7,8-tetramethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]prop-1-en-2-yl] carbamothioate is CC(C)=CCOc1c(C)c(C)c2c(c1C)CCC(C)(COc1cccc(/C=C(/C=O)SC(N)=O)c1)O2.

What is the InChIKey of S-[(Z)-3-oxo-1-[3-[[2,5,7,8-tetramethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]prop-1-en-2-yl] carbamothioate?

The InChIKey is DPGZEFKAKSJWES-IWIPYMOSSA-N. The full InChI is InChI=1S/C29H35NO5S/c1-18(2)11-13-33-26-19(3)20(4)27-25(21(26)5)10-12-29(6,35-27)17-34-23-9-7-8-22(14-23)15-24(16-31)36-28(30)32/h7-9,11,14-16H,10,12-13,17H2,1-6H3,(H2,30,32)/b24-15-.

What are the key properties of S-[(Z)-3-oxo-1-[3-[[2,5,7,8-tetramethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]prop-1-en-2-yl] carbamothioate?

S-[(Z)-3-oxo-1-[3-[[2,5,7,8-tetramethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]prop-1-en-2-yl] carbamothioate has a molecular weight of 509.67 g/mol, XLogP of 6.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for S-[(Z)-3-oxo-1-[3-[[2,5,7,8-tetramethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]prop-1-en-2-yl] carbamothioate is sourced from PubChem (CID 89068393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).