3-[[6-[3-[4,5-dihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)-7-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

C44H46O24 — CID 163196052

About 3-[[6-[3-[4,5-dihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)-7-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

3-[[6-[3-[4,5-dihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)-7-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (PubChem CID 163196052) has the molecular formula C44H46O24 and a molecular weight of 958.83 g/mol. Its IUPAC name is 3-[[6-[3-[4,5-dihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)-7-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[6-[3-[4,5-dihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)-7-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• PubChem CID: 163196052
• Molecular Formula: C44H46O24
• Molecular Weight: 958.83 g/mol
• Exact Mass: 958.24
• IUPAC Name: 3-[[6-[3-[4,5-dihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)-7-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• SMILES: O=C(O)CC(=O)OCC1OC(Oc2cc(=O)cc3oc(-c4ccc(O)cc4)c(OC4OC(COC(=O)C=Cc5ccc(O)cc5)C(O)C(O)C4OC4OCC(O)C(O)C4O)cc2-3)C(O)C(O)C1O
• InChI: InChI=1S/C44H46O24/c45-20-6-1-18(2-7-20)3-10-31(51)60-16-29-35(55)37(57)41(68-42-38(58)33(53)24(48)15-62-42)44(67-29)65-27-13-23-25(63-40(27)19-4-8-21(46)9-5-19)11-22(47)12-26(23)64-43-39(59)36(56)34(54)28(66-43)17-61-32(52)14-30(49)50/h1-13,24,28-29,33-39,41-46,48,53-59H,14-17H2,(H,49,50)
• InChIKey: SFFCYYWMHBVGSI-UHFFFAOYSA-N
• XLogP: -2.07
• TPSA: 377.79 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.83
LogP ≤ 5	-2.07
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[3-[4,5-dihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)-7-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The IUPAC name of 3-[[6-[3-[4,5-dihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)-7-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (CID 163196052) is 3-[[6-[3-[4,5-dihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)-7-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[6-[3-[4,5-dihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)-7-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[[6-[3-[4,5-dihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)-7-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is O=C(O)CC(=O)OCC1OC(Oc2cc(=O)cc3oc(-c4ccc(O)cc4)c(OC4OC(COC(=O)C=Cc5ccc(O)cc5)C(O)C(O)C4OC4OCC(O)C(O)C4O)cc2-3)C(O)C(O)C1O.

What is the InChIKey of 3-[[6-[3-[4,5-dihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)-7-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The InChIKey is SFFCYYWMHBVGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46O24/c45-20-6-1-18(2-7-20)3-10-31(51)60-16-29-35(55)37(57)41(68-42-38(58)33(53)24(48)15-62-42)44(67-29)65-27-13-23-25(63-40(27)19-4-8-21(46)9-5-19)11-22(47)12-26(23)64-43-39(59)36(56)34(54)28(66-43)17-61-32(52)14-30(49)50/h1-13,24,28-29,33-39,41-46,48,53-59H,14-17H2,(H,49,50).

What are the key properties of 3-[[6-[3-[4,5-dihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)-7-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

3-[[6-[3-[4,5-dihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)-7-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 958.83 g/mol, XLogP of -2.07, 15 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[3-[4,5-dihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)-7-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 163196052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).