3-[[6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-8aH-chromen-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

C40H43O22+ — CID 163161712

About 3-[[6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-8aH-chromen-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

3-[[6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-8aH-chromen-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (PubChem CID 163161712) has the molecular formula C40H43O22+ and a molecular weight of 875.76 g/mol. Its IUPAC name is 3-[[6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-8aH-chromen-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-8aH-chromen-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• PubChem CID: 163161712
• Molecular Formula: C40H43O22+
• Molecular Weight: 875.76 g/mol
• Exact Mass: 875.22
• IUPAC Name: 3-[[6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-8aH-chromen-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• SMILES: COc1cc(C=CC(=O)OCC2OC(OC3=C(c4ccc(O)c(O)c4)[OH+]C4C=C(O)C=C(OC5OC(COC(=O)CC(=O)O)C(O)C(O)C5O)C4=C3)C(O)C(O)C2O)ccc1O
• InChI: InChI=1S/C40H42O22/c1-55-25-8-16(2-5-21(25)43)3-7-30(47)56-14-27-32(49)35(52)37(54)40(62-27)60-26-12-19-23(58-38(26)17-4-6-20(42)22(44)9-17)10-18(41)11-24(19)59-39-36(53)34(51)33(50)28(61-39)15-57-31(48)13-29(45)46/h2-12,23,27-28,32-37,39-44,49-54H,13-15H2,1H3,(H,45,46)/p+1
• InChIKey: RGGYSJKGURPJLZ-UHFFFAOYSA-O
• XLogP: -1.42
• TPSA: 351.15 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.76
LogP ≤ 5	-1.42
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-8aH-chromen-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The IUPAC name of 3-[[6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-8aH-chromen-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (CID 163161712) is 3-[[6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-8aH-chromen-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-8aH-chromen-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[[6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-8aH-chromen-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is COc1cc(C=CC(=O)OCC2OC(OC3=C(c4ccc(O)c(O)c4)[OH+]C4C=C(O)C=C(OC5OC(COC(=O)CC(=O)O)C(O)C(O)C5O)C4=C3)C(O)C(O)C2O)ccc1O.

What is the InChIKey of 3-[[6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-8aH-chromen-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The InChIKey is RGGYSJKGURPJLZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H42O22/c1-55-25-8-16(2-5-21(25)43)3-7-30(47)56-14-27-32(49)35(52)37(54)40(62-27)60-26-12-19-23(58-38(26)17-4-6-20(42)22(44)9-17)10-18(41)11-24(19)59-39-36(53)34(51)33(50)28(61-39)15-57-31(48)13-29(45)46/h2-12,23,27-28,32-37,39-44,49-54H,13-15H2,1H3,(H,45,46)/p+1.

What are the key properties of 3-[[6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-8aH-chromen-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

3-[[6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-8aH-chromen-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 875.76 g/mol, XLogP of -1.42, 14 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-8aH-chromen-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 163161712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).