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

C26H28O14 — CID 162935929

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

3-[3-(4,5-dihydroxyoxan-2-yl)oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one (PubChem CID 162935929) has the molecular formula C26H28O14 and a molecular weight of 564.50 g/mol. Its IUPAC name is 3-[3-(4,5-dihydroxyoxan-2-yl)oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one.

Molecular Properties

• Compound Name: 3-[3-(4,5-dihydroxyoxan-2-yl)oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
• PubChem CID: 162935929
• Molecular Formula: C26H28O14
• Molecular Weight: 564.50 g/mol
• Exact Mass: 564.15
• IUPAC Name: 3-[3-(4,5-dihydroxyoxan-2-yl)oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
• SMILES: CC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(OC2CC(O)C(O)CO2)C(O)C1O
• InChI: InChI=1S/C26H28O14/c1-9-20(33)22(35)25(39-18-7-14(30)16(32)8-36-18)26(37-9)40-24-21(34)19-15(31)5-11(27)6-17(19)38-23(24)10-2-3-12(28)13(29)4-10/h2-6,9,14,16,18,20,22,25-33,35H,7-8H2,1H3
• InChIKey: LIYLNBHKAMKXFA-UHFFFAOYSA-N
• XLogP: -0.02
• TPSA: 228.97 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	564.50
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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-(4,5-dihydroxyoxan-2-yl)oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one?

The IUPAC name of 3-[3-(4,5-dihydroxyoxan-2-yl)oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one (CID 162935929) is 3-[3-(4,5-dihydroxyoxan-2-yl)oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one.

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

The canonical SMILES for 3-[3-(4,5-dihydroxyoxan-2-yl)oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one is CC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(OC2CC(O)C(O)CO2)C(O)C1O.

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

The InChIKey is LIYLNBHKAMKXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O14/c1-9-20(33)22(35)25(39-18-7-14(30)16(32)8-36-18)26(37-9)40-24-21(34)19-15(31)5-11(27)6-17(19)38-23(24)10-2-3-12(28)13(29)4-10/h2-6,9,14,16,18,20,22,25-33,35H,7-8H2,1H3.

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

3-[3-(4,5-dihydroxyoxan-2-yl)oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one has a molecular weight of 564.50 g/mol, XLogP of -0.02, 5 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4,5-dihydroxyoxan-2-yl)oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one is sourced from PubChem (CID 162935929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).