[1-oxo-1-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]propan-2-yl] 2,4,5-triiodobenzoate

C39H55I3O5 — CID 71715418

About [1-oxo-1-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]propan-2-yl] 2,4,5-triiodobenzoate

[1-oxo-1-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]propan-2-yl] 2,4,5-triiodobenzoate (PubChem CID 71715418) has the molecular formula C39H55I3O5 and a molecular weight of 984.58 g/mol. Its IUPAC name is [1-oxo-1-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]propan-2-yl] 2,4,5-triiodobenzoate.

Molecular Properties

• Compound Name: [1-oxo-1-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]propan-2-yl] 2,4,5-triiodobenzoate
• PubChem CID: 71715418
• Molecular Formula: C39H55I3O5
• Molecular Weight: 984.58 g/mol
• Exact Mass: 984.12
• IUPAC Name: [1-oxo-1-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]propan-2-yl] 2,4,5-triiodobenzoate
• SMILES: Cc1c(C)c2c(c(C)c1OC(=O)C(C)OC(=O)c1cc(I)c(I)cc1I)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
• InChI: InChI=1S/C39H55I3O5/c1-23(2)13-10-14-24(3)15-11-16-25(4)17-12-19-39(9)20-18-30-28(7)35(26(5)27(6)36(30)47-39)46-37(43)29(8)45-38(44)31-21-33(41)34(42)22-32(31)40/h21-25,29H,10-20H2,1-9H3
• InChIKey: UJPWTRNBIVBTAP-UHFFFAOYSA-N
• XLogP: 12.10
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	984.58
LogP ≤ 5	12.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]propan-2-yl] 2,4,5-triiodobenzoate?

The IUPAC name of [1-oxo-1-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]propan-2-yl] 2,4,5-triiodobenzoate (CID 71715418) is [1-oxo-1-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]propan-2-yl] 2,4,5-triiodobenzoate.

What is the SMILES notation for [1-oxo-1-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]propan-2-yl] 2,4,5-triiodobenzoate?

The canonical SMILES for [1-oxo-1-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]propan-2-yl] 2,4,5-triiodobenzoate is Cc1c(C)c2c(c(C)c1OC(=O)C(C)OC(=O)c1cc(I)c(I)cc1I)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2.

What is the InChIKey of [1-oxo-1-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]propan-2-yl] 2,4,5-triiodobenzoate?

The InChIKey is UJPWTRNBIVBTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55I3O5/c1-23(2)13-10-14-24(3)15-11-16-25(4)17-12-19-39(9)20-18-30-28(7)35(26(5)27(6)36(30)47-39)46-37(43)29(8)45-38(44)31-21-33(41)34(42)22-32(31)40/h21-25,29H,10-20H2,1-9H3.

What are the key properties of [1-oxo-1-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]propan-2-yl] 2,4,5-triiodobenzoate?

[1-oxo-1-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]propan-2-yl] 2,4,5-triiodobenzoate has a molecular weight of 984.58 g/mol, XLogP of 12.10, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-oxo-1-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]propan-2-yl] 2,4,5-triiodobenzoate is sourced from PubChem (CID 71715418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).