[(2R,3S,4S,5R,6S)-6-[[(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

C23H24O12 — CID 162884837

About [(2R,3S,4S,5R,6S)-6-[[(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-6-[[(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate (PubChem CID 162884837) has the molecular formula C23H24O12 and a molecular weight of 492.43 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[[(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-6-[[(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• PubChem CID: 162884837
• Molecular Formula: C23H24O12
• Molecular Weight: 492.43 g/mol
• Exact Mass: 492.13
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[[(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@H](c2ccc(O)c(O)c2)CC3=O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C23H24O12/c1-9(24)32-8-18-20(29)21(30)22(31)23(35-18)33-11-5-14(27)19-15(28)7-16(34-17(19)6-11)10-2-3-12(25)13(26)4-10/h2-6,16,18,20-23,25-27,29-31H,7-8H2,1H3/t16-,18+,20+,21-,22+,23+/m0/s1
• InChIKey: DUHPJKZNQNDQMP-FPKZUJDXSA-N
• XLogP: 0.26
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	492.43
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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 [(2R,3S,4S,5R,6S)-6-[[(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6S)-6-[[(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate (CID 162884837) is [(2R,3S,4S,5R,6S)-6-[[(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[[(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@H](c2ccc(O)c(O)c2)CC3=O)[C@H](O)[C@@H](O)[C@@H]1O.

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

The InChIKey is DUHPJKZNQNDQMP-FPKZUJDXSA-N. The full InChI is InChI=1S/C23H24O12/c1-9(24)32-8-18-20(29)21(30)22(31)23(35-18)33-11-5-14(27)19-15(28)7-16(34-17(19)6-11)10-2-3-12(25)13(26)4-10/h2-6,16,18,20-23,25-27,29-31H,7-8H2,1H3/t16-,18+,20+,21-,22+,23+/m0/s1.

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

[(2R,3S,4S,5R,6S)-6-[[(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate has a molecular weight of 492.43 g/mol, XLogP of 0.26, 5 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-6-[[(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 162884837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).