2-[4,5-dihydroxy-2-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one

C20H18O11 — CID 162903938

About 2-[4,5-dihydroxy-2-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one

2-[4,5-dihydroxy-2-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one (PubChem CID 162903938) has the molecular formula C20H18O11 and a molecular weight of 434.35 g/mol. Its IUPAC name is 2-[4,5-dihydroxy-2-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one.

Molecular Properties

• Compound Name: 2-[4,5-dihydroxy-2-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one
• PubChem CID: 162903938
• Molecular Formula: C20H18O11
• Molecular Weight: 434.35 g/mol
• Exact Mass: 434.08
• IUPAC Name: 2-[4,5-dihydroxy-2-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one
• SMILES: O=c1cc(-c2cc(O)c(O)cc2O[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)oc2cc(O)cc(O)c12
• InChI: InChI=1S/C20H18O11/c21-7-1-11(24)17-12(25)5-14(30-16(17)2-7)8-3-9(22)10(23)4-15(8)31-20-19(28)18(27)13(26)6-29-20/h1-5,13,18-24,26-28H,6H2/t13-,18-,19+,20-/m1/s1
• InChIKey: KDJLAZUNMUDLGA-NWTFUFRBSA-N
• XLogP: 0.10
• TPSA: 190.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	434.35
LogP ≤ 5	0.10
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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-[4,5-dihydroxy-2-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one?

The IUPAC name of 2-[4,5-dihydroxy-2-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one (CID 162903938) is 2-[4,5-dihydroxy-2-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one.

What is the SMILES notation for 2-[4,5-dihydroxy-2-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one?

The canonical SMILES for 2-[4,5-dihydroxy-2-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one is O=c1cc(-c2cc(O)c(O)cc2O[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)oc2cc(O)cc(O)c12.

What is the InChIKey of 2-[4,5-dihydroxy-2-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one?

The InChIKey is KDJLAZUNMUDLGA-NWTFUFRBSA-N. The full InChI is InChI=1S/C20H18O11/c21-7-1-11(24)17-12(25)5-14(30-16(17)2-7)8-3-9(22)10(23)4-15(8)31-20-19(28)18(27)13(26)6-29-20/h1-5,13,18-24,26-28H,6H2/t13-,18-,19+,20-/m1/s1.

What are the key properties of 2-[4,5-dihydroxy-2-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one?

2-[4,5-dihydroxy-2-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one has a molecular weight of 434.35 g/mol, XLogP of 0.10, 3 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,5-dihydroxy-2-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one is sourced from PubChem (CID 162903938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).