methyl 4-[2-[[6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-5-ethylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

C40H48O21 — CID 163025701

About methyl 4-[2-[[6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-5-ethylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

methyl 4-[2-[[6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-5-ethylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate (PubChem CID 163025701) has the molecular formula C40H48O21 and a molecular weight of 864.80 g/mol. Its IUPAC name is methyl 4-[2-[[6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-5-ethylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[2-[[6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-5-ethylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
• PubChem CID: 163025701
• Molecular Formula: C40H48O21
• Molecular Weight: 864.80 g/mol
• Exact Mass: 864.27
• IUPAC Name: methyl 4-[2-[[6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-5-ethylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
• SMILES: CC=C1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCC1OC(OCCc2ccc(O)c(O)c2)C(O)C(O)C1OC(=O)C=Cc1ccc(O)c(O)c1
• InChI: InChI=1S/C40H48O21/c1-3-20-21(22(37(53)54-2)16-57-38(20)61-40-34(51)32(49)31(48)27(15-41)58-40)14-30(47)56-17-28-36(60-29(46)9-6-18-4-7-23(42)25(44)12-18)33(50)35(52)39(59-28)55-11-10-19-5-8-24(43)26(45)13-19/h3-9,12-13,16,21,27-28,31-36,38-45,48-52H,10-11,14-15,17H2,1-2H3
• InChIKey: RFDRMKCQXGVMFI-UHFFFAOYSA-N
• XLogP: -1.13
• TPSA: 327.35 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.80
LogP ≤ 5	-1.13
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-5-ethylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate?

The IUPAC name of methyl 4-[2-[[6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-5-ethylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate (CID 163025701) is methyl 4-[2-[[6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-5-ethylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate.

What is the SMILES notation for methyl 4-[2-[[6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-5-ethylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate?

The canonical SMILES for methyl 4-[2-[[6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-5-ethylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate is CC=C1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCC1OC(OCCc2ccc(O)c(O)c2)C(O)C(O)C1OC(=O)C=Cc1ccc(O)c(O)c1.

What is the InChIKey of methyl 4-[2-[[6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-5-ethylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate?

The InChIKey is RFDRMKCQXGVMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48O21/c1-3-20-21(22(37(53)54-2)16-57-38(20)61-40-34(51)32(49)31(48)27(15-41)58-40)14-30(47)56-17-28-36(60-29(46)9-6-18-4-7-23(42)25(44)12-18)33(50)35(52)39(59-28)55-11-10-19-5-8-24(43)26(45)13-19/h3-9,12-13,16,21,27-28,31-36,38-45,48-52H,10-11,14-15,17H2,1-2H3.

What are the key properties of methyl 4-[2-[[6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-5-ethylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate?

methyl 4-[2-[[6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-5-ethylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate has a molecular weight of 864.80 g/mol, XLogP of -1.13, 15 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[[6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-5-ethylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate is sourced from PubChem (CID 163025701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).