[6-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-6-ethyl-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C38H40O19 — CID 58652790

About [6-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-6-ethyl-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[6-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-6-ethyl-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 58652790) has the molecular formula C38H40O19 and a molecular weight of 800.72 g/mol. Its IUPAC name is [6-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-6-ethyl-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [6-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-6-ethyl-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• PubChem CID: 58652790
• Molecular Formula: C38H40O19
• Molecular Weight: 800.72 g/mol
• Exact Mass: 800.22
• IUPAC Name: [6-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-6-ethyl-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES: CCC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(OC2OC(COC(=O)/C=C\c3ccc(O)c(OC)c3)C(O)C(O)C2O)C(O)C1O
• InChI: InChI=1S/C38H40O19/c1-3-22-28(45)32(49)36(57-37-33(50)31(48)29(46)25(55-37)14-52-26(44)9-5-15-4-7-19(41)23(10-15)51-2)38(54-22)56-35-30(47)27-21(43)12-17(39)13-24(27)53-34(35)16-6-8-18(40)20(42)11-16/h4-13,22,25,28-29,31-33,36-43,45-46,48-50H,3,14H2,1-2H3/b9-5-
• InChIKey: UZWTYERLRUSGKQ-UITAMQMPSA-N
• XLogP: 0.68
• TPSA: 304.96 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.72
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

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-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-6-ethyl-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The IUPAC name of [6-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-6-ethyl-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 58652790) is [6-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-6-ethyl-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [6-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-6-ethyl-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [6-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-6-ethyl-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is CCC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(OC2OC(COC(=O)/C=C\c3ccc(O)c(OC)c3)C(O)C(O)C2O)C(O)C1O.

What is the InChIKey of [6-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-6-ethyl-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The InChIKey is UZWTYERLRUSGKQ-UITAMQMPSA-N. The full InChI is InChI=1S/C38H40O19/c1-3-22-28(45)32(49)36(57-37-33(50)31(48)29(46)25(55-37)14-52-26(44)9-5-15-4-7-19(41)23(10-15)51-2)38(54-22)56-35-30(47)27-21(43)12-17(39)13-24(27)53-34(35)16-6-8-18(40)20(42)11-16/h4-13,22,25,28-29,31-33,36-43,45-46,48-50H,3,14H2,1-2H3/b9-5-.

What are the key properties of [6-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-6-ethyl-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

[6-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-6-ethyl-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 800.72 g/mol, XLogP of 0.68, 11 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-6-ethyl-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 58652790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).