2-[(4E,8E)-11-[(2R)-6-hydroxy-2,5,8-trimethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol

C28H42O4 — CID 126647958

About 2-[(4E,8E)-11-[(2R)-6-hydroxy-2,5,8-trimethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol

2-[(4E,8E)-11-[(2R)-6-hydroxy-2,5,8-trimethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol (PubChem CID 126647958) has the molecular formula C28H42O4 and a molecular weight of 442.64 g/mol. Its IUPAC name is 2-[(4E,8E)-11-[(2R)-6-hydroxy-2,5,8-trimethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol.

Molecular Properties

• Compound Name: 2-[(4E,8E)-11-[(2R)-6-hydroxy-2,5,8-trimethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol
• PubChem CID: 126647958
• Molecular Formula: C28H42O4
• Molecular Weight: 442.64 g/mol
• Exact Mass: 442.31
• IUPAC Name: 2-[(4E,8E)-11-[(2R)-6-hydroxy-2,5,8-trimethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol
• SMILES: C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1)CCC=C(CO)CO
• InChI: InChI=1S/C28H42O4/c1-20(11-7-13-24(18-29)19-30)9-6-10-21(2)12-8-15-28(5)16-14-25-23(4)26(31)17-22(3)27(25)32-28/h9,12-13,17,29-31H,6-8,10-11,14-16,18-19H2,1-5H3/b20-9+,21-12+/t28-/m1/s1
• InChIKey: FBYGOUASLQXVTN-IAAPYCHFSA-N
• XLogP: 6.24
• TPSA: 69.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.64
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4E,8E)-11-[(2R)-6-hydroxy-2,5,8-trimethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol?

The IUPAC name of 2-[(4E,8E)-11-[(2R)-6-hydroxy-2,5,8-trimethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol (CID 126647958) is 2-[(4E,8E)-11-[(2R)-6-hydroxy-2,5,8-trimethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol.

What is the SMILES notation for 2-[(4E,8E)-11-[(2R)-6-hydroxy-2,5,8-trimethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol?

The canonical SMILES for 2-[(4E,8E)-11-[(2R)-6-hydroxy-2,5,8-trimethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol is C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1)CCC=C(CO)CO.

What is the InChIKey of 2-[(4E,8E)-11-[(2R)-6-hydroxy-2,5,8-trimethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol?

The InChIKey is FBYGOUASLQXVTN-IAAPYCHFSA-N. The full InChI is InChI=1S/C28H42O4/c1-20(11-7-13-24(18-29)19-30)9-6-10-21(2)12-8-15-28(5)16-14-25-23(4)26(31)17-22(3)27(25)32-28/h9,12-13,17,29-31H,6-8,10-11,14-16,18-19H2,1-5H3/b20-9+,21-12+/t28-/m1/s1.

What are the key properties of 2-[(4E,8E)-11-[(2R)-6-hydroxy-2,5,8-trimethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol?

2-[(4E,8E)-11-[(2R)-6-hydroxy-2,5,8-trimethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol has a molecular weight of 442.64 g/mol, XLogP of 6.24, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E,8E)-11-[(2R)-6-hydroxy-2,5,8-trimethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol is sourced from PubChem (CID 126647958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).