2-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyphenyl]-5,7-dihydroxychromen-4-one

C23H24O13 — CID 163044488

About 2-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyphenyl]-5,7-dihydroxychromen-4-one

2-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyphenyl]-5,7-dihydroxychromen-4-one (PubChem CID 163044488) has the molecular formula C23H24O13 and a molecular weight of 508.43 g/mol. Its IUPAC name is 2-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyphenyl]-5,7-dihydroxychromen-4-one.

Molecular Properties

• Compound Name: 2-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyphenyl]-5,7-dihydroxychromen-4-one
• PubChem CID: 163044488
• Molecular Formula: C23H24O13
• Molecular Weight: 508.43 g/mol
• Exact Mass: 508.12
• IUPAC Name: 2-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyphenyl]-5,7-dihydroxychromen-4-one
• SMILES: COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(OC)c1OOC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C23H24O13/c1-31-15-3-9(13-7-12(27)18-11(26)5-10(25)6-14(18)33-13)4-16(32-2)22(15)35-36-23-21(30)20(29)19(28)17(8-24)34-23/h3-7,17,19-21,23-26,28-30H,8H2,1-2H3
• InChIKey: AEMNEPFYQOTILC-UHFFFAOYSA-N
• XLogP: -0.00
• TPSA: 197.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	508.43
LogP ≤ 5	-0.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyphenyl]-5,7-dihydroxychromen-4-one?

The IUPAC name of 2-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyphenyl]-5,7-dihydroxychromen-4-one (CID 163044488) is 2-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyphenyl]-5,7-dihydroxychromen-4-one.

What is the SMILES notation for 2-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyphenyl]-5,7-dihydroxychromen-4-one?

The canonical SMILES for 2-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyphenyl]-5,7-dihydroxychromen-4-one is COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(OC)c1OOC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of 2-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyphenyl]-5,7-dihydroxychromen-4-one?

The InChIKey is AEMNEPFYQOTILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O13/c1-31-15-3-9(13-7-12(27)18-11(26)5-10(25)6-14(18)33-13)4-16(32-2)22(15)35-36-23-21(30)20(29)19(28)17(8-24)34-23/h3-7,17,19-21,23-26,28-30H,8H2,1-2H3.

What are the key properties of 2-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyphenyl]-5,7-dihydroxychromen-4-one?

2-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyphenyl]-5,7-dihydroxychromen-4-one has a molecular weight of 508.43 g/mol, XLogP of -0.00, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyphenyl]-5,7-dihydroxychromen-4-one is sourced from PubChem (CID 163044488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).