2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-8-methoxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

C23H24O13 — CID 162932023

About 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-8-methoxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-8-methoxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one (PubChem CID 162932023) has the molecular formula C23H24O13 and a molecular weight of 508.43 g/mol. Its IUPAC name is 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-8-methoxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-8-methoxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
• PubChem CID: 162932023
• Molecular Formula: C23H24O13
• Molecular Weight: 508.43 g/mol
• Exact Mass: 508.12
• IUPAC Name: 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-8-methoxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
• SMILES: COc1cc(-c2oc3c(OC)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]2O)cc(O)c1O
• InChI: InChI=1S/C23H24O13/c1-7-14(27)17(30)18(31)23(34-7)36-22-16(29)13-9(24)6-11(26)20(33-3)21(13)35-19(22)8-4-10(25)15(28)12(5-8)32-2/h4-7,14,17-18,23-28,30-31H,1-3H3/t7-,14-,17+,18-,23-/m0/s1
• InChIKey: SLKYVXNLSZNUTP-ASOCEJAQSA-N
• XLogP: 0.51
• TPSA: 208.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	508.43
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-8-methoxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?

The IUPAC name of 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-8-methoxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one (CID 162932023) is 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-8-methoxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one.

What is the SMILES notation for 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-8-methoxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?

The canonical SMILES for 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-8-methoxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one is COc1cc(-c2oc3c(OC)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]2O)cc(O)c1O.

What is the InChIKey of 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-8-methoxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?

The InChIKey is SLKYVXNLSZNUTP-ASOCEJAQSA-N. The full InChI is InChI=1S/C23H24O13/c1-7-14(27)17(30)18(31)23(34-7)36-22-16(29)13-9(24)6-11(26)20(33-3)21(13)35-19(22)8-4-10(25)15(28)12(5-8)32-2/h4-7,14,17-18,23-28,30-31H,1-3H3/t7-,14-,17+,18-,23-/m0/s1.

What are the key properties of 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-8-methoxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?

2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-8-methoxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one has a molecular weight of 508.43 g/mol, XLogP of 0.51, 5 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-8-methoxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 162932023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).