2-(3,4-dihydroxyphenyl)-8-[(2R,3S)-2-(3,4-dihydroxyphenyl)-7-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]oxy]-3,5-dihydroxy-8-methyl-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

C46H40O18 — CID 129212507

About 2-(3,4-dihydroxyphenyl)-8-[(2R,3S)-2-(3,4-dihydroxyphenyl)-7-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]oxy]-3,5-dihydroxy-8-methyl-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

2-(3,4-dihydroxyphenyl)-8-[(2R,3S)-2-(3,4-dihydroxyphenyl)-7-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]oxy]-3,5-dihydroxy-8-methyl-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol (PubChem CID 129212507) has the molecular formula C46H40O18 and a molecular weight of 880.81 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-8-[(2R,3S)-2-(3,4-dihydroxyphenyl)-7-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]oxy]-3,5-dihydroxy-8-methyl-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxyphenyl)-8-[(2R,3S)-2-(3,4-dihydroxyphenyl)-7-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]oxy]-3,5-dihydroxy-8-methyl-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
• PubChem CID: 129212507
• Molecular Formula: C46H40O18
• Molecular Weight: 880.81 g/mol
• Exact Mass: 880.22
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-8-[(2R,3S)-2-(3,4-dihydroxyphenyl)-7-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]oxy]-3,5-dihydroxy-8-methyl-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
• SMILES: Cc1c(O[C@]2(c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c3C[C@H]2O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2c1c(O)cc(O)c2c1OC(c1ccc(O)c(O)c1)C(O)C2
• InChI: InChI=1S/C46H40O18/c1-17-35(63-46(20-4-7-26(50)31(55)10-20)37(59)14-22-27(51)11-21(47)12-36(22)64-46)16-33(57)38-40(41(60)44(61-42(17)38)19-3-6-25(49)30(54)9-19)39-32(56)15-28(52)23-13-34(58)43(62-45(23)39)18-2-5-24(48)29(53)8-18/h2-12,15-16,34,37,40-41,43-44,47-60H,13-14H2,1H3/t34?,37-,40?,41+,43?,44-,46-/m1/s1
• InChIKey: MHZTZWKHRGLSCO-SMMNYLRFSA-N
• XLogP: 4.65
• TPSA: 320.14 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 18
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.81
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-8-[(2R,3S)-2-(3,4-dihydroxyphenyl)-7-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]oxy]-3,5-dihydroxy-8-methyl-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol?

The IUPAC name of 2-(3,4-dihydroxyphenyl)-8-[(2R,3S)-2-(3,4-dihydroxyphenyl)-7-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]oxy]-3,5-dihydroxy-8-methyl-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol (CID 129212507) is 2-(3,4-dihydroxyphenyl)-8-[(2R,3S)-2-(3,4-dihydroxyphenyl)-7-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]oxy]-3,5-dihydroxy-8-methyl-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol.

What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-8-[(2R,3S)-2-(3,4-dihydroxyphenyl)-7-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]oxy]-3,5-dihydroxy-8-methyl-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol?

The canonical SMILES for 2-(3,4-dihydroxyphenyl)-8-[(2R,3S)-2-(3,4-dihydroxyphenyl)-7-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]oxy]-3,5-dihydroxy-8-methyl-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol is Cc1c(O[C@]2(c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c3C[C@H]2O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2c1c(O)cc(O)c2c1OC(c1ccc(O)c(O)c1)C(O)C2.

What is the InChIKey of 2-(3,4-dihydroxyphenyl)-8-[(2R,3S)-2-(3,4-dihydroxyphenyl)-7-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]oxy]-3,5-dihydroxy-8-methyl-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol?

The InChIKey is MHZTZWKHRGLSCO-SMMNYLRFSA-N. The full InChI is InChI=1S/C46H40O18/c1-17-35(63-46(20-4-7-26(50)31(55)10-20)37(59)14-22-27(51)11-21(47)12-36(22)64-46)16-33(57)38-40(41(60)44(61-42(17)38)19-3-6-25(49)30(54)9-19)39-32(56)15-28(52)23-13-34(58)43(62-45(23)39)18-2-5-24(48)29(53)8-18/h2-12,15-16,34,37,40-41,43-44,47-60H,13-14H2,1H3/t34?,37-,40?,41+,43?,44-,46-/m1/s1.

What are the key properties of 2-(3,4-dihydroxyphenyl)-8-[(2R,3S)-2-(3,4-dihydroxyphenyl)-7-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]oxy]-3,5-dihydroxy-8-methyl-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol?

2-(3,4-dihydroxyphenyl)-8-[(2R,3S)-2-(3,4-dihydroxyphenyl)-7-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]oxy]-3,5-dihydroxy-8-methyl-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol has a molecular weight of 880.81 g/mol, XLogP of 4.65, 6 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydroxyphenyl)-8-[(2R,3S)-2-(3,4-dihydroxyphenyl)-7-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]oxy]-3,5-dihydroxy-8-methyl-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol is sourced from PubChem (CID 129212507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).