3-[4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

C27H30O15 — CID 162882288

About 3-[4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

3-[4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one (PubChem CID 162882288) has the molecular formula C27H30O15 and a molecular weight of 594.52 g/mol. Its IUPAC name is 3-[4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one.

Molecular Properties

• Compound Name: 3-[4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
• PubChem CID: 162882288
• Molecular Formula: C27H30O15
• Molecular Weight: 594.52 g/mol
• Exact Mass: 594.16
• IUPAC Name: 3-[4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-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(COC2OCC(O)C(O)C2O)C(O)C1O
• InChI: InChI=1S/C27H30O15/c1-9-19(33)20(34)12(7-38-27-23(37)21(35)16(32)8-39-27)26(40-9)42-25-22(36)18-15(31)5-11(28)6-17(18)41-24(25)10-2-3-13(29)14(30)4-10/h2-6,9,12,16,19-21,23,26-35,37H,7-8H2,1H3
• InChIKey: ZWOPXVFDDRXELZ-UHFFFAOYSA-N
• XLogP: -0.80
• TPSA: 249.20 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	594.52
LogP ≤ 5	-0.80
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

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-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one?

The IUPAC name of 3-[4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one (CID 162882288) is 3-[4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one.

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

The canonical SMILES for 3-[4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-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(COC2OCC(O)C(O)C2O)C(O)C1O.

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

The InChIKey is ZWOPXVFDDRXELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O15/c1-9-19(33)20(34)12(7-38-27-23(37)21(35)16(32)8-39-27)26(40-9)42-25-22(36)18-15(31)5-11(28)6-17(18)41-24(25)10-2-3-13(29)14(30)4-10/h2-6,9,12,16,19-21,23,26-35,37H,7-8H2,1H3.

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

3-[4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one has a molecular weight of 594.52 g/mol, XLogP of -0.80, 6 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one is sourced from PubChem (CID 162882288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).