[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate

C35H47NO3 — CID 163240134

About [(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate

[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate (PubChem CID 163240134) has the molecular formula C35H47NO3 and a molecular weight of 529.77 g/mol. Its IUPAC name is [(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate
• PubChem CID: 163240134
• Molecular Formula: C35H47NO3
• Molecular Weight: 529.77 g/mol
• Exact Mass: 529.36
• IUPAC Name: [(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(OC(=O)c3cccnc3)c(C)c(C)c2O1
• InChI: InChI=1S/C35H47NO3/c1-24(2)13-9-14-25(3)15-10-16-26(4)17-11-20-35(8)21-19-31-29(7)32(27(5)28(6)33(31)39-35)38-34(37)30-18-12-22-36-23-30/h12-13,15,17-18,22-23H,9-11,14,16,19-21H2,1-8H3/b25-15+,26-17+/t35-/m1/s1
• InChIKey: QLCBFPWLOCKTES-XYLYIJSISA-N
• XLogP: 9.51
• TPSA: 48.42 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.77
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate?

The IUPAC name of [(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate (CID 163240134) is [(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate.

What is the SMILES notation for [(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate?

The canonical SMILES for [(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(OC(=O)c3cccnc3)c(C)c(C)c2O1.

What is the InChIKey of [(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate?

The InChIKey is QLCBFPWLOCKTES-XYLYIJSISA-N. The full InChI is InChI=1S/C35H47NO3/c1-24(2)13-9-14-25(3)15-10-16-26(4)17-11-20-35(8)21-19-31-29(7)32(27(5)28(6)33(31)39-35)38-34(37)30-18-12-22-36-23-30/h12-13,15,17-18,22-23H,9-11,14,16,19-21H2,1-8H3/b25-15+,26-17+/t35-/m1/s1.

What are the key properties of [(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate?

[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate has a molecular weight of 529.77 g/mol, XLogP of 9.51, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate is sourced from PubChem (CID 163240134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).