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

C27H30O16 — CID 163066718

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

3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-6,7-dihydroxychromen-4-one (PubChem CID 163066718) has the molecular formula C27H30O16 and a molecular weight of 610.52 g/mol. Its IUPAC name is 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-6,7-dihydroxychromen-4-one.

Molecular Properties

• Compound Name: 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-6,7-dihydroxychromen-4-one
• PubChem CID: 163066718
• Molecular Formula: C27H30O16
• Molecular Weight: 610.52 g/mol
• Exact Mass: 610.15
• IUPAC Name: 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-6,7-dihydroxychromen-4-one
• SMILES: CC1OC(OC2C(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)c(O)cc4c3=O)OC(CO)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C27H30O16/c1-8-17(33)20(36)22(38)26(39-8)43-25-21(37)19(35)16(7-28)41-27(25)42-24-18(34)10-5-13(31)14(32)6-15(10)40-23(24)9-2-3-11(29)12(30)4-9/h2-6,8,16-17,19-22,25-33,35-38H,7H2,1H3
• InChIKey: GMEYZBUKIMWRRJ-UHFFFAOYSA-N
• XLogP: -1.69
• TPSA: 269.43 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	610.52
LogP ≤ 5	-1.69
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

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

The IUPAC name of 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-6,7-dihydroxychromen-4-one (CID 163066718) is 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-6,7-dihydroxychromen-4-one.

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

The canonical SMILES for 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-6,7-dihydroxychromen-4-one is CC1OC(OC2C(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)c(O)cc4c3=O)OC(CO)C(O)C2O)C(O)C(O)C1O.

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

The InChIKey is GMEYZBUKIMWRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O16/c1-8-17(33)20(36)22(38)26(39-8)43-25-21(37)19(35)16(7-28)41-27(25)42-24-18(34)10-5-13(31)14(32)6-15(10)40-23(24)9-2-3-11(29)12(30)4-9/h2-6,8,16-17,19-22,25-33,35-38H,7H2,1H3.

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

3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-6,7-dihydroxychromen-4-one has a molecular weight of 610.52 g/mol, XLogP of -1.69, 6 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-6,7-dihydroxychromen-4-one is sourced from PubChem (CID 163066718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).