(2R)-2-[(3E,7E)-11-[2-(3,4-dimethoxyphenyl)-1,3-dioxan-5-ylidene]-4,8-dimethylundeca-3,7-dienyl]-2,8-dimethyl-3,4-dihydrochromen-6-ol

C36H48O6 — CID 164616480

About (2R)-2-[(3E,7E)-11-[2-(3,4-dimethoxyphenyl)-1,3-dioxan-5-ylidene]-4,8-dimethylundeca-3,7-dienyl]-2,8-dimethyl-3,4-dihydrochromen-6-ol

(2R)-2-[(3E,7E)-11-[2-(3,4-dimethoxyphenyl)-1,3-dioxan-5-ylidene]-4,8-dimethylundeca-3,7-dienyl]-2,8-dimethyl-3,4-dihydrochromen-6-ol (PubChem CID 164616480) has the molecular formula C36H48O6 and a molecular weight of 576.77 g/mol. Its IUPAC name is (2R)-2-[(3E,7E)-11-[2-(3,4-dimethoxyphenyl)-1,3-dioxan-5-ylidene]-4,8-dimethylundeca-3,7-dienyl]-2,8-dimethyl-3,4-dihydrochromen-6-ol.

Molecular Properties

• Compound Name: (2R)-2-[(3E,7E)-11-[2-(3,4-dimethoxyphenyl)-1,3-dioxan-5-ylidene]-4,8-dimethylundeca-3,7-dienyl]-2,8-dimethyl-3,4-dihydrochromen-6-ol
• PubChem CID: 164616480
• Molecular Formula: C36H48O6
• Molecular Weight: 576.77 g/mol
• Exact Mass: 576.35
• IUPAC Name: (2R)-2-[(3E,7E)-11-[2-(3,4-dimethoxyphenyl)-1,3-dioxan-5-ylidene]-4,8-dimethylundeca-3,7-dienyl]-2,8-dimethyl-3,4-dihydrochromen-6-ol
• SMILES: COc1ccc(C2OCC(=CCC/C(C)=C/CC/C(C)=C/CC[C@]3(C)CCc4cc(O)cc(C)c4O3)CO2)cc1OC
• InChI: InChI=1S/C36H48O6/c1-25(12-8-14-28-23-40-35(41-24-28)30-15-16-32(38-5)33(22-30)39-6)10-7-11-26(2)13-9-18-36(4)19-17-29-21-31(37)20-27(3)34(29)42-36/h10,13-16,20-22,35,37H,7-9,11-12,17-19,23-24H2,1-6H3/b25-10+,26-13+,28-14-/t35?,36-/m1/s1
• InChIKey: CKSKENUHPJQVAW-LXOHKUSQSA-N
• XLogP: 8.71
• TPSA: 66.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.77
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3E,7E)-11-[2-(3,4-dimethoxyphenyl)-1,3-dioxan-5-ylidene]-4,8-dimethylundeca-3,7-dienyl]-2,8-dimethyl-3,4-dihydrochromen-6-ol?

The IUPAC name of (2R)-2-[(3E,7E)-11-[2-(3,4-dimethoxyphenyl)-1,3-dioxan-5-ylidene]-4,8-dimethylundeca-3,7-dienyl]-2,8-dimethyl-3,4-dihydrochromen-6-ol (CID 164616480) is (2R)-2-[(3E,7E)-11-[2-(3,4-dimethoxyphenyl)-1,3-dioxan-5-ylidene]-4,8-dimethylundeca-3,7-dienyl]-2,8-dimethyl-3,4-dihydrochromen-6-ol.

What is the SMILES notation for (2R)-2-[(3E,7E)-11-[2-(3,4-dimethoxyphenyl)-1,3-dioxan-5-ylidene]-4,8-dimethylundeca-3,7-dienyl]-2,8-dimethyl-3,4-dihydrochromen-6-ol?

The canonical SMILES for (2R)-2-[(3E,7E)-11-[2-(3,4-dimethoxyphenyl)-1,3-dioxan-5-ylidene]-4,8-dimethylundeca-3,7-dienyl]-2,8-dimethyl-3,4-dihydrochromen-6-ol is COc1ccc(C2OCC(=CCC/C(C)=C/CC/C(C)=C/CC[C@]3(C)CCc4cc(O)cc(C)c4O3)CO2)cc1OC.

What is the InChIKey of (2R)-2-[(3E,7E)-11-[2-(3,4-dimethoxyphenyl)-1,3-dioxan-5-ylidene]-4,8-dimethylundeca-3,7-dienyl]-2,8-dimethyl-3,4-dihydrochromen-6-ol?

The InChIKey is CKSKENUHPJQVAW-LXOHKUSQSA-N. The full InChI is InChI=1S/C36H48O6/c1-25(12-8-14-28-23-40-35(41-24-28)30-15-16-32(38-5)33(22-30)39-6)10-7-11-26(2)13-9-18-36(4)19-17-29-21-31(37)20-27(3)34(29)42-36/h10,13-16,20-22,35,37H,7-9,11-12,17-19,23-24H2,1-6H3/b25-10+,26-13+,28-14-/t35?,36-/m1/s1.

What are the key properties of (2R)-2-[(3E,7E)-11-[2-(3,4-dimethoxyphenyl)-1,3-dioxan-5-ylidene]-4,8-dimethylundeca-3,7-dienyl]-2,8-dimethyl-3,4-dihydrochromen-6-ol?

(2R)-2-[(3E,7E)-11-[2-(3,4-dimethoxyphenyl)-1,3-dioxan-5-ylidene]-4,8-dimethylundeca-3,7-dienyl]-2,8-dimethyl-3,4-dihydrochromen-6-ol has a molecular weight of 576.77 g/mol, XLogP of 8.71, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3E,7E)-11-[2-(3,4-dimethoxyphenyl)-1,3-dioxan-5-ylidene]-4,8-dimethylundeca-3,7-dienyl]-2,8-dimethyl-3,4-dihydrochromen-6-ol is sourced from PubChem (CID 164616480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).