3-[[3-(2-carboxyacetyl)oxy-6-[[3-[6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(3,4,5-trihydroxyphenyl)-8aH-chromen-5-yl]oxy]-4,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

C42H42O26 — CID 163178737

About 3-[[3-(2-carboxyacetyl)oxy-6-[[3-[6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(3,4,5-trihydroxyphenyl)-8aH-chromen-5-yl]oxy]-4,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

3-[[3-(2-carboxyacetyl)oxy-6-[[3-[6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(3,4,5-trihydroxyphenyl)-8aH-chromen-5-yl]oxy]-4,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (PubChem CID 163178737) has the molecular formula C42H42O26 and a molecular weight of 962.77 g/mol. Its IUPAC name is 3-[[3-(2-carboxyacetyl)oxy-6-[[3-[6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(3,4,5-trihydroxyphenyl)-8aH-chromen-5-yl]oxy]-4,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[3-(2-carboxyacetyl)oxy-6-[[3-[6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(3,4,5-trihydroxyphenyl)-8aH-chromen-5-yl]oxy]-4,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• PubChem CID: 163178737
• Molecular Formula: C42H42O26
• Molecular Weight: 962.77 g/mol
• Exact Mass: 962.20
• IUPAC Name: 3-[[3-(2-carboxyacetyl)oxy-6-[[3-[6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(3,4,5-trihydroxyphenyl)-8aH-chromen-5-yl]oxy]-4,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• SMILES: O=C(O)CC(=O)OCC1OC(OC2=CC(O)=CC3OC(c4cc(O)c(O)c(O)c4)=C(OC4OC(COC(=O)C=Cc5ccc(O)c(O)c5)C(O)C(O)C4O)C=C23)C(O)C(O)C1OC(=O)CC(=O)O
• InChI: InChI=1S/C42H42O26/c43-17-8-23-18(24(9-17)64-42-38(60)36(58)40(68-32(54)12-29(50)51)27(67-42)14-62-31(53)11-28(48)49)10-25(39(63-23)16-6-21(46)33(55)22(47)7-16)65-41-37(59)35(57)34(56)26(66-41)13-61-30(52)4-2-15-1-3-19(44)20(45)5-15/h1-10,23,26-27,34-38,40-47,55-60H,11-14H2,(H,48,49)(H,50,51)
• InChIKey: YHFJHFXWKRSLHV-UHFFFAOYSA-N
• XLogP: -1.50
• TPSA: 422.18 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	962.77
LogP ≤ 5	-1.50
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 3-[[3-(2-carboxyacetyl)oxy-6-[[3-[6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(3,4,5-trihydroxyphenyl)-8aH-chromen-5-yl]oxy]-4,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The IUPAC name of 3-[[3-(2-carboxyacetyl)oxy-6-[[3-[6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(3,4,5-trihydroxyphenyl)-8aH-chromen-5-yl]oxy]-4,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (CID 163178737) is 3-[[3-(2-carboxyacetyl)oxy-6-[[3-[6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(3,4,5-trihydroxyphenyl)-8aH-chromen-5-yl]oxy]-4,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

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

The canonical SMILES for 3-[[3-(2-carboxyacetyl)oxy-6-[[3-[6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(3,4,5-trihydroxyphenyl)-8aH-chromen-5-yl]oxy]-4,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is O=C(O)CC(=O)OCC1OC(OC2=CC(O)=CC3OC(c4cc(O)c(O)c(O)c4)=C(OC4OC(COC(=O)C=Cc5ccc(O)c(O)c5)C(O)C(O)C4O)C=C23)C(O)C(O)C1OC(=O)CC(=O)O.

What is the InChIKey of 3-[[3-(2-carboxyacetyl)oxy-6-[[3-[6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(3,4,5-trihydroxyphenyl)-8aH-chromen-5-yl]oxy]-4,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The InChIKey is YHFJHFXWKRSLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42O26/c43-17-8-23-18(24(9-17)64-42-38(60)36(58)40(68-32(54)12-29(50)51)27(67-42)14-62-31(53)11-28(48)49)10-25(39(63-23)16-6-21(46)33(55)22(47)7-16)65-41-37(59)35(57)34(56)26(66-41)13-61-30(52)4-2-15-1-3-19(44)20(45)5-15/h1-10,23,26-27,34-38,40-47,55-60H,11-14H2,(H,48,49)(H,50,51).

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

3-[[3-(2-carboxyacetyl)oxy-6-[[3-[6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(3,4,5-trihydroxyphenyl)-8aH-chromen-5-yl]oxy]-4,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 962.77 g/mol, XLogP of -1.50, 16 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(2-carboxyacetyl)oxy-6-[[3-[6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(3,4,5-trihydroxyphenyl)-8aH-chromen-5-yl]oxy]-4,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 163178737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).