3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxychromen-4-one

C28H32O18 — CID 74978506

About 3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxychromen-4-one

3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxychromen-4-one (PubChem CID 74978506) has the molecular formula C28H32O18 and a molecular weight of 656.55 g/mol. Its IUPAC name is 3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxychromen-4-one.

Molecular Properties

• Compound Name: 3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxychromen-4-one
• PubChem CID: 74978506
• Molecular Formula: C28H32O18
• Molecular Weight: 656.55 g/mol
• Exact Mass: 656.16
• IUPAC Name: 3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxychromen-4-one
• SMILES: COc1cc2oc(-c3ccc(O)c(O)c3)c(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)c(=O)c2c(O)c1O
• InChI: InChI=1S/C28H32O18/c1-41-12-5-11-15(18(35)16(12)33)19(36)26(24(42-11)8-2-3-9(31)10(32)4-8)46-28-23(40)21(38)25(14(7-30)44-28)45-27-22(39)20(37)17(34)13(6-29)43-27/h2-5,13-14,17,20-23,25,27-35,37-40H,6-7H2,1H3
• InChIKey: MUROWDSEICASRU-UHFFFAOYSA-N
• XLogP: -2.71
• TPSA: 298.89 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	656.55
LogP ≤ 5	-2.71
H-Bond Donors ≤ 5	11
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 3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxychromen-4-one?

The IUPAC name of 3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxychromen-4-one (CID 74978506) is 3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxychromen-4-one.

What is the SMILES notation for 3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxychromen-4-one?

The canonical SMILES for 3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxychromen-4-one is COc1cc2oc(-c3ccc(O)c(O)c3)c(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)c(=O)c2c(O)c1O.

What is the InChIKey of 3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxychromen-4-one?

The InChIKey is MUROWDSEICASRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O18/c1-41-12-5-11-15(18(35)16(12)33)19(36)26(24(42-11)8-2-3-9(31)10(32)4-8)46-28-23(40)21(38)25(14(7-30)44-28)45-27-22(39)20(37)17(34)13(6-29)43-27/h2-5,13-14,17,20-23,25,27-35,37-40H,6-7H2,1H3.

What are the key properties of 3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxychromen-4-one?

3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxychromen-4-one has a molecular weight of 656.55 g/mol, XLogP of -2.71, 8 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxychromen-4-one is sourced from PubChem (CID 74978506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).