[6-[2-(3-acetyloxy-4-hydroxyphenyl)ethoxy]-5-hydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

C37H48O21 — CID 162848396

About [6-[2-(3-acetyloxy-4-hydroxyphenyl)ethoxy]-5-hydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

[6-[2-(3-acetyloxy-4-hydroxyphenyl)ethoxy]-5-hydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 162848396) has the molecular formula C37H48O21 and a molecular weight of 828.77 g/mol. Its IUPAC name is [6-[2-(3-acetyloxy-4-hydroxyphenyl)ethoxy]-5-hydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [6-[2-(3-acetyloxy-4-hydroxyphenyl)ethoxy]-5-hydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 162848396
• Molecular Formula: C37H48O21
• Molecular Weight: 828.77 g/mol
• Exact Mass: 828.27
• IUPAC Name: [6-[2-(3-acetyloxy-4-hydroxyphenyl)ethoxy]-5-hydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: CC(=O)Oc1cc(CCOC2OC(COC3OC(CO)C(O)C(O)C3O)C(OC(=O)C=Cc3ccc(O)c(O)c3)C(OC3OC(C)C(O)C(O)C3O)C2O)ccc1O
• InChI: InChI=1S/C37H48O21/c1-15-26(44)28(46)31(49)37(53-15)58-34-32(50)36(51-10-9-18-4-7-20(41)22(12-18)54-16(2)39)56-24(14-52-35-30(48)29(47)27(45)23(13-38)55-35)33(34)57-25(43)8-5-17-3-6-19(40)21(42)11-17/h3-8,11-12,15,23-24,26-38,40-42,44-50H,9-10,13-14H2,1-2H3
• InChIKey: YDDMELPLARDERH-UHFFFAOYSA-N
• XLogP: -2.97
• TPSA: 330.51 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.77
LogP ≤ 5	-2.97
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[2-(3-acetyloxy-4-hydroxyphenyl)ethoxy]-5-hydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of [6-[2-(3-acetyloxy-4-hydroxyphenyl)ethoxy]-5-hydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 162848396) is [6-[2-(3-acetyloxy-4-hydroxyphenyl)ethoxy]-5-hydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [6-[2-(3-acetyloxy-4-hydroxyphenyl)ethoxy]-5-hydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The canonical SMILES for [6-[2-(3-acetyloxy-4-hydroxyphenyl)ethoxy]-5-hydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is CC(=O)Oc1cc(CCOC2OC(COC3OC(CO)C(O)C(O)C3O)C(OC(=O)C=Cc3ccc(O)c(O)c3)C(OC3OC(C)C(O)C(O)C3O)C2O)ccc1O.

What is the InChIKey of [6-[2-(3-acetyloxy-4-hydroxyphenyl)ethoxy]-5-hydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The InChIKey is YDDMELPLARDERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48O21/c1-15-26(44)28(46)31(49)37(53-15)58-34-32(50)36(51-10-9-18-4-7-20(41)22(12-18)54-16(2)39)56-24(14-52-35-30(48)29(47)27(45)23(13-38)55-35)33(34)57-25(43)8-5-17-3-6-19(40)21(42)11-17/h3-8,11-12,15,23-24,26-38,40-42,44-50H,9-10,13-14H2,1-2H3.

What are the key properties of [6-[2-(3-acetyloxy-4-hydroxyphenyl)ethoxy]-5-hydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

[6-[2-(3-acetyloxy-4-hydroxyphenyl)ethoxy]-5-hydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 828.77 g/mol, XLogP of -2.97, 14 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-(3-acetyloxy-4-hydroxyphenyl)ethoxy]-5-hydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162848396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).