[6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxyoxan-2-yl)methyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

C34H44O18 — CID 162848810

About [6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxyoxan-2-yl)methyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

[6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxyoxan-2-yl)methyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 162848810) has the molecular formula C34H44O18 and a molecular weight of 740.71 g/mol. Its IUPAC name is [6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxyoxan-2-yl)methyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxyoxan-2-yl)methyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 162848810
• Molecular Formula: C34H44O18
• Molecular Weight: 740.71 g/mol
• Exact Mass: 740.25
• IUPAC Name: [6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxyoxan-2-yl)methyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: CC1OC(OC2C(O)C(OCCc3ccc(O)c(O)c3)OC(CC3OCC(O)C(O)C3O)C2OC(=O)C=Cc2ccc(O)c(O)c2)C(O)C(O)C1O
• InChI: InChI=1S/C34H44O18/c1-14-25(41)28(44)29(45)34(49-14)52-32-30(46)33(47-9-8-16-3-6-18(36)20(38)11-16)50-23(12-22-27(43)26(42)21(39)13-48-22)31(32)51-24(40)7-4-15-2-5-17(35)19(37)10-15/h2-7,10-11,14,21-23,25-39,41-46H,8-9,12-13H2,1H3
• InChIKey: RDOVNKACHZOMMC-UHFFFAOYSA-N
• XLogP: -2.14
• TPSA: 294.98 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	740.71
LogP ≤ 5	-2.14
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxyoxan-2-yl)methyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of [6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxyoxan-2-yl)methyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 162848810) is [6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxyoxan-2-yl)methyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxyoxan-2-yl)methyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The canonical SMILES for [6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxyoxan-2-yl)methyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is CC1OC(OC2C(O)C(OCCc3ccc(O)c(O)c3)OC(CC3OCC(O)C(O)C3O)C2OC(=O)C=Cc2ccc(O)c(O)c2)C(O)C(O)C1O.

What is the InChIKey of [6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxyoxan-2-yl)methyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The InChIKey is RDOVNKACHZOMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44O18/c1-14-25(41)28(44)29(45)34(49-14)52-32-30(46)33(47-9-8-16-3-6-18(36)20(38)11-16)50-23(12-22-27(43)26(42)21(39)13-48-22)31(32)51-24(40)7-4-15-2-5-17(35)19(37)10-15/h2-7,10-11,14,21-23,25-39,41-46H,8-9,12-13H2,1H3.

What are the key properties of [6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxyoxan-2-yl)methyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

[6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxyoxan-2-yl)methyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 740.71 g/mol, XLogP of -2.14, 11 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxyoxan-2-yl)methyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162848810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).