1-[4-[(4-hydroxy-2,7-dioxabicyclo[4.1.0]hept-5-en-3-yl)oxy]-3-methoxyphenyl]-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol

C26H32O11 — CID 87688160

About 1-[4-[(4-hydroxy-2,7-dioxabicyclo[4.1.0]hept-5-en-3-yl)oxy]-3-methoxyphenyl]-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol

1-[4-[(4-hydroxy-2,7-dioxabicyclo[4.1.0]hept-5-en-3-yl)oxy]-3-methoxyphenyl]-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol (PubChem CID 87688160) has the molecular formula C26H32O11 and a molecular weight of 520.53 g/mol. Its IUPAC name is 1-[4-[(4-hydroxy-2,7-dioxabicyclo[4.1.0]hept-5-en-3-yl)oxy]-3-methoxyphenyl]-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol.

Molecular Properties

• Compound Name: 1-[4-[(4-hydroxy-2,7-dioxabicyclo[4.1.0]hept-5-en-3-yl)oxy]-3-methoxyphenyl]-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol
• PubChem CID: 87688160
• Molecular Formula: C26H32O11
• Molecular Weight: 520.53 g/mol
• Exact Mass: 520.19
• IUPAC Name: 1-[4-[(4-hydroxy-2,7-dioxabicyclo[4.1.0]hept-5-en-3-yl)oxy]-3-methoxyphenyl]-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol
• SMILES: COc1cc(C(O)C(CO)Oc2c(OC)cc(CCCO)cc2OC)ccc1OC1OC2OC2=CC1O
• InChI: InChI=1S/C26H32O11/c1-31-18-11-15(6-7-17(18)35-25-16(29)12-21-26(36-21)37-25)23(30)22(13-28)34-24-19(32-2)9-14(5-4-8-27)10-20(24)33-3/h6-7,9-12,16,22-23,25-30H,4-5,8,13H2,1-3H3
• InChIKey: VNKGKRPVGLTVFZ-UHFFFAOYSA-N
• XLogP: 1.45
• TPSA: 148.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.53
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-hydroxy-2,7-dioxabicyclo[4.1.0]hept-5-en-3-yl)oxy]-3-methoxyphenyl]-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol?

The IUPAC name of 1-[4-[(4-hydroxy-2,7-dioxabicyclo[4.1.0]hept-5-en-3-yl)oxy]-3-methoxyphenyl]-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol (CID 87688160) is 1-[4-[(4-hydroxy-2,7-dioxabicyclo[4.1.0]hept-5-en-3-yl)oxy]-3-methoxyphenyl]-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol.

What is the SMILES notation for 1-[4-[(4-hydroxy-2,7-dioxabicyclo[4.1.0]hept-5-en-3-yl)oxy]-3-methoxyphenyl]-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol?

The canonical SMILES for 1-[4-[(4-hydroxy-2,7-dioxabicyclo[4.1.0]hept-5-en-3-yl)oxy]-3-methoxyphenyl]-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol is COc1cc(C(O)C(CO)Oc2c(OC)cc(CCCO)cc2OC)ccc1OC1OC2OC2=CC1O.

What is the InChIKey of 1-[4-[(4-hydroxy-2,7-dioxabicyclo[4.1.0]hept-5-en-3-yl)oxy]-3-methoxyphenyl]-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol?

The InChIKey is VNKGKRPVGLTVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O11/c1-31-18-11-15(6-7-17(18)35-25-16(29)12-21-26(36-21)37-25)23(30)22(13-28)34-24-19(32-2)9-14(5-4-8-27)10-20(24)33-3/h6-7,9-12,16,22-23,25-30H,4-5,8,13H2,1-3H3.

What are the key properties of 1-[4-[(4-hydroxy-2,7-dioxabicyclo[4.1.0]hept-5-en-3-yl)oxy]-3-methoxyphenyl]-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol?

1-[4-[(4-hydroxy-2,7-dioxabicyclo[4.1.0]hept-5-en-3-yl)oxy]-3-methoxyphenyl]-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol has a molecular weight of 520.53 g/mol, XLogP of 1.45, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(4-hydroxy-2,7-dioxabicyclo[4.1.0]hept-5-en-3-yl)oxy]-3-methoxyphenyl]-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol is sourced from PubChem (CID 87688160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).