[(2S,3R,4S,5R,6R)-2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate

C23H24O13 — CID 162998675

About [(2S,3R,4S,5R,6R)-2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate

[(2S,3R,4S,5R,6R)-2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate (PubChem CID 162998675) has the molecular formula C23H24O13 and a molecular weight of 508.43 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R,6R)-2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
• PubChem CID: 162998675
• Molecular Formula: C23H24O13
• Molecular Weight: 508.43 g/mol
• Exact Mass: 508.12
• IUPAC Name: [(2S,3R,4S,5R,6R)-2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
• SMILES: CC(=O)O[C@H]1[C@H](Oc2cc(O)c3c(c2)O[C@H](c2ccc(O)c(O)c2)[C@@H](O)C3=O)O[C@H](CO)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C23H24O13/c1-8(25)33-22-19(31)17(29)15(7-24)36-23(22)34-10-5-13(28)16-14(6-10)35-21(20(32)18(16)30)9-2-3-11(26)12(27)4-9/h2-6,15,17,19-24,26-29,31-32H,7H2,1H3/t15-,17+,19+,20+,21-,22-,23-/m1/s1
• InChIKey: YMCPKPGMLDACIN-YEMUDNHFSA-N
• XLogP: -0.77
• TPSA: 212.67 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	-0.77
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 [(2S,3R,4S,5R,6R)-2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?

The IUPAC name of [(2S,3R,4S,5R,6R)-2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate (CID 162998675) is [(2S,3R,4S,5R,6R)-2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate.

What is the SMILES notation for [(2S,3R,4S,5R,6R)-2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?

The canonical SMILES for [(2S,3R,4S,5R,6R)-2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate is CC(=O)O[C@H]1[C@H](Oc2cc(O)c3c(c2)O[C@H](c2ccc(O)c(O)c2)[C@@H](O)C3=O)O[C@H](CO)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2S,3R,4S,5R,6R)-2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?

The InChIKey is YMCPKPGMLDACIN-YEMUDNHFSA-N. The full InChI is InChI=1S/C23H24O13/c1-8(25)33-22-19(31)17(29)15(7-24)36-23(22)34-10-5-13(28)16-14(6-10)35-21(20(32)18(16)30)9-2-3-11(26)12(27)4-9/h2-6,15,17,19-24,26-29,31-32H,7H2,1H3/t15-,17+,19+,20+,21-,22-,23-/m1/s1.

What are the key properties of [(2S,3R,4S,5R,6R)-2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?

[(2S,3R,4S,5R,6R)-2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate has a molecular weight of 508.43 g/mol, XLogP of -0.77, 5 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R,6R)-2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 162998675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).