[(2R,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

C23H25O12+ — CID 163142706

About [(2R,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate (PubChem CID 163142706) has the molecular formula C23H25O12+ and a molecular weight of 493.44 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• PubChem CID: 163142706
• Molecular Formula: C23H25O12+
• Molecular Weight: 493.44 g/mol
• Exact Mass: 493.13
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](OC2=C(c3ccc(O)c(O)c3)[OH+]C3C=C(O)C=C(O)C3=C2)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C23H24O12/c1-9(24)32-8-18-19(29)20(30)21(31)23(35-18)34-17-7-12-14(27)5-11(25)6-16(12)33-22(17)10-2-3-13(26)15(28)4-10/h2-7,16,18-21,23,25-31H,8H2,1H3/p+1/t16?,18-,19-,20+,21-,23-/m1/s1
• InChIKey: KJIDASOWGYOPFZ-FRVRGBRASA-O
• XLogP: -0.11
• TPSA: 199.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	493.44
LogP ≤ 5	-0.11
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'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate (CID 163142706) is [(2R,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OC2=C(c3ccc(O)c(O)c3)[OH+]C3C=C(O)C=C(O)C3=C2)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

The InChIKey is KJIDASOWGYOPFZ-FRVRGBRASA-O. The full InChI is InChI=1S/C23H24O12/c1-9(24)32-8-18-19(29)20(30)21(31)23(35-18)34-17-7-12-14(27)5-11(25)6-16(12)33-22(17)10-2-3-13(26)15(28)4-10/h2-7,16,18-21,23,25-31H,8H2,1H3/p+1/t16?,18-,19-,20+,21-,23-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate has a molecular weight of 493.44 g/mol, XLogP of -0.11, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 163142706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).