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

C32H49NO5 — CID 164618529

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

2-[(4E,8E)-11-[(2R)-6-hydroxy-2,8-dimethyl-5-(morpholin-4-ylmethyl)-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol (PubChem CID 164618529) has the molecular formula C32H49NO5 and a molecular weight of 527.75 g/mol. Its IUPAC name is 2-[(4E,8E)-11-[(2R)-6-hydroxy-2,8-dimethyl-5-(morpholin-4-ylmethyl)-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-2,8-dimethyl-5-(morpholin-4-ylmethyl)-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol
• PubChem CID: 164618529
• Molecular Formula: C32H49NO5
• Molecular Weight: 527.75 g/mol
• Exact Mass: 527.36
• IUPAC Name: 2-[(4E,8E)-11-[(2R)-6-hydroxy-2,8-dimethyl-5-(morpholin-4-ylmethyl)-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(CN3CCOCC3)c(O)cc(C)c2O1)CCC=C(CO)CO
• InChI: InChI=1S/C32H49NO5/c1-24(10-6-12-27(22-34)23-35)8-5-9-25(2)11-7-14-32(4)15-13-28-29(21-33-16-18-37-19-17-33)30(36)20-26(3)31(28)38-32/h8,11-12,20,34-36H,5-7,9-10,13-19,21-23H2,1-4H3/b24-8+,25-11+/t32-/m1/s1
• InChIKey: LECLCKVOPRFEFO-GXPMFIHESA-N
• XLogP: 5.76
• TPSA: 82.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.75
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4E,8E)-11-[(2R)-6-hydroxy-2,8-dimethyl-5-(morpholin-4-ylmethyl)-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-2,8-dimethyl-5-(morpholin-4-ylmethyl)-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol (CID 164618529) is 2-[(4E,8E)-11-[(2R)-6-hydroxy-2,8-dimethyl-5-(morpholin-4-ylmethyl)-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-2,8-dimethyl-5-(morpholin-4-ylmethyl)-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-2,8-dimethyl-5-(morpholin-4-ylmethyl)-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(CN3CCOCC3)c(O)cc(C)c2O1)CCC=C(CO)CO.

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

The InChIKey is LECLCKVOPRFEFO-GXPMFIHESA-N. The full InChI is InChI=1S/C32H49NO5/c1-24(10-6-12-27(22-34)23-35)8-5-9-25(2)11-7-14-32(4)15-13-28-29(21-33-16-18-37-19-17-33)30(36)20-26(3)31(28)38-32/h8,11-12,20,34-36H,5-7,9-10,13-19,21-23H2,1-4H3/b24-8+,25-11+/t32-/m1/s1.

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

2-[(4E,8E)-11-[(2R)-6-hydroxy-2,8-dimethyl-5-(morpholin-4-ylmethyl)-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol has a molecular weight of 527.75 g/mol, XLogP of 5.76, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E,8E)-11-[(2R)-6-hydroxy-2,8-dimethyl-5-(morpholin-4-ylmethyl)-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol is sourced from PubChem (CID 164618529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).