5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

C27H30O18 — CID 162856352

About 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one (PubChem CID 162856352) has the molecular formula C27H30O18 and a molecular weight of 642.52 g/mol. Its IUPAC name is 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one.

Molecular Properties

• Compound Name: 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
• PubChem CID: 162856352
• Molecular Formula: C27H30O18
• Molecular Weight: 642.52 g/mol
• Exact Mass: 642.14
• IUPAC Name: 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
• SMILES: O=c1c(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
• InChI: InChI=1S/C27H30O18/c28-5-13-17(34)20(37)22(39)26(43-13)41-6-14-18(35)21(38)23(40)27(44-14)45-25-19(36)15-9(30)3-8(29)4-12(15)42-24(25)7-1-10(31)16(33)11(32)2-7/h1-4,13-14,17-18,20-23,26-35,37-40H,5-6H2
• InChIKey: HUHZBMAVCTZCMX-UHFFFAOYSA-N
• XLogP: -3.01
• TPSA: 309.89 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	642.52
LogP ≤ 5	-3.01
H-Bond Donors ≤ 5	12
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 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one?

The IUPAC name of 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one (CID 162856352) is 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one.

What is the SMILES notation for 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one?

The canonical SMILES for 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one is O=c1c(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12.

What is the InChIKey of 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one?

The InChIKey is HUHZBMAVCTZCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O18/c28-5-13-17(34)20(37)22(39)26(43-13)41-6-14-18(35)21(38)23(40)27(44-14)45-25-19(36)15-9(30)3-8(29)4-12(15)42-24(25)7-1-10(31)16(33)11(32)2-7/h1-4,13-14,17-18,20-23,26-35,37-40H,5-6H2.

What are the key properties of 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one?

5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one has a molecular weight of 642.52 g/mol, XLogP of -3.01, 7 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 162856352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).