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

C33H52N2O4 — CID 126647961

About 2-[(4E,8E)-11-[(2R)-6-hydroxy-2,8-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]-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-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol (PubChem CID 126647961) has the molecular formula C33H52N2O4 and a molecular weight of 540.79 g/mol. Its IUPAC name is 2-[(4E,8E)-11-[(2R)-6-hydroxy-2,8-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]-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-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol
• PubChem CID: 126647961
• Molecular Formula: C33H52N2O4
• Molecular Weight: 540.79 g/mol
• Exact Mass: 540.39
• IUPAC Name: 2-[(4E,8E)-11-[(2R)-6-hydroxy-2,8-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]-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(CN3CCN(C)CC3)c(O)cc(C)c2O1)CCC=C(CO)CO
• InChI: InChI=1S/C33H52N2O4/c1-25(11-7-13-28(23-36)24-37)9-6-10-26(2)12-8-15-33(4)16-14-29-30(22-35-19-17-34(5)18-20-35)31(38)21-27(3)32(29)39-33/h9,12-13,21,36-38H,6-8,10-11,14-20,22-24H2,1-5H3/b25-9+,26-12+/t33-/m1/s1
• InChIKey: YKCSJZHMYAXTKO-ADNGQAMHSA-N
• XLogP: 5.68
• TPSA: 76.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.79
LogP ≤ 5	5.68
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-[(4-methylpiperazin-1-yl)methyl]-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-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol (CID 126647961) is 2-[(4E,8E)-11-[(2R)-6-hydroxy-2,8-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]-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-[(4-methylpiperazin-1-yl)methyl]-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-[(4-methylpiperazin-1-yl)methyl]-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(CN3CCN(C)CC3)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-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol?

The InChIKey is YKCSJZHMYAXTKO-ADNGQAMHSA-N. The full InChI is InChI=1S/C33H52N2O4/c1-25(11-7-13-28(23-36)24-37)9-6-10-26(2)12-8-15-33(4)16-14-29-30(22-35-19-17-34(5)18-20-35)31(38)21-27(3)32(29)39-33/h9,12-13,21,36-38H,6-8,10-11,14-20,22-24H2,1-5H3/b25-9+,26-12+/t33-/m1/s1.

What are the key properties of 2-[(4E,8E)-11-[(2R)-6-hydroxy-2,8-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]-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-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol has a molecular weight of 540.79 g/mol, XLogP of 5.68, 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-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol is sourced from PubChem (CID 126647961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).