2-(3,4-dihydroxyphenyl)-7-hydroxy-3,6-dimethoxy-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one

C28H32O17 — CID 74978508

About 2-(3,4-dihydroxyphenyl)-7-hydroxy-3,6-dimethoxy-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one

2-(3,4-dihydroxyphenyl)-7-hydroxy-3,6-dimethoxy-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one (PubChem CID 74978508) has the molecular formula C28H32O17 and a molecular weight of 640.55 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-7-hydroxy-3,6-dimethoxy-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxyphenyl)-7-hydroxy-3,6-dimethoxy-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
• PubChem CID: 74978508
• Molecular Formula: C28H32O17
• Molecular Weight: 640.55 g/mol
• Exact Mass: 640.16
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-7-hydroxy-3,6-dimethoxy-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
• SMILES: COc1c(O)cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c1OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C28H32O17/c1-39-24-12(31)6-14-16(19(35)26(40-2)23(43-14)9-3-4-10(29)11(30)5-9)25(24)45-28-22(38)20(36)18(34)15(44-28)8-42-27-21(37)17(33)13(32)7-41-27/h3-6,13,15,17-18,20-22,27-34,36-38H,7-8H2,1-2H3
• InChIKey: LEJCFPWUWJJLKS-UHFFFAOYSA-N
• XLogP: -1.76
• TPSA: 267.66 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	640.55
LogP ≤ 5	-1.76
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

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 2-(3,4-dihydroxyphenyl)-7-hydroxy-3,6-dimethoxy-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one?

The IUPAC name of 2-(3,4-dihydroxyphenyl)-7-hydroxy-3,6-dimethoxy-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one (CID 74978508) is 2-(3,4-dihydroxyphenyl)-7-hydroxy-3,6-dimethoxy-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one.

What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-7-hydroxy-3,6-dimethoxy-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one?

The canonical SMILES for 2-(3,4-dihydroxyphenyl)-7-hydroxy-3,6-dimethoxy-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one is COc1c(O)cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c1OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of 2-(3,4-dihydroxyphenyl)-7-hydroxy-3,6-dimethoxy-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one?

The InChIKey is LEJCFPWUWJJLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O17/c1-39-24-12(31)6-14-16(19(35)26(40-2)23(43-14)9-3-4-10(29)11(30)5-9)25(24)45-28-22(38)20(36)18(34)15(44-28)8-42-27-21(37)17(33)13(32)7-41-27/h3-6,13,15,17-18,20-22,27-34,36-38H,7-8H2,1-2H3.

What are the key properties of 2-(3,4-dihydroxyphenyl)-7-hydroxy-3,6-dimethoxy-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one?

2-(3,4-dihydroxyphenyl)-7-hydroxy-3,6-dimethoxy-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one has a molecular weight of 640.55 g/mol, XLogP of -1.76, 8 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydroxyphenyl)-7-hydroxy-3,6-dimethoxy-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 74978508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).