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

C24H26O13 — CID 163166742

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

[(2R,3R,4S,5R)-6-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate (PubChem CID 163166742) has the molecular formula C24H26O13 and a molecular weight of 522.46 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-6-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-6-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• PubChem CID: 163166742
• Molecular Formula: C24H26O13
• Molecular Weight: 522.46 g/mol
• Exact Mass: 522.14
• IUPAC Name: [(2R,3R,4S,5R)-6-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• SMILES: COc1cc(C2=C(OC3O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]3O)C=C3C(O)=CC(O)=CC3O2)cc(O)c1O
• InChI: InChI=1S/C24H26O13/c1-9(25)34-8-18-20(30)21(31)22(32)24(37-18)36-17-7-12-13(27)5-11(26)6-15(12)35-23(17)10-3-14(28)19(29)16(4-10)33-2/h3-7,15,18,20-22,24,26-32H,8H2,1-2H3/t15?,18-,20+,21+,22-,24?/m1/s1
• InChIKey: TUCNYKAIOOBGRE-QVNJIBDCSA-N
• XLogP: 0.38
• TPSA: 204.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	522.46
LogP ≤ 5	0.38
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 [(2R,3R,4S,5R)-6-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R)-6-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate (CID 163166742) is [(2R,3R,4S,5R)-6-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3R,4S,5R)-6-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate is COc1cc(C2=C(OC3O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]3O)C=C3C(O)=CC(O)=CC3O2)cc(O)c1O.

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

The InChIKey is TUCNYKAIOOBGRE-QVNJIBDCSA-N. The full InChI is InChI=1S/C24H26O13/c1-9(25)34-8-18-20(30)21(31)22(32)24(37-18)36-17-7-12-13(27)5-11(26)6-15(12)35-23(17)10-3-14(28)19(29)16(4-10)33-2/h3-7,15,18,20-22,24,26-32H,8H2,1-2H3/t15?,18-,20+,21+,22-,24?/m1/s1.

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

[(2R,3R,4S,5R)-6-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate has a molecular weight of 522.46 g/mol, XLogP of 0.38, 6 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-6-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 163166742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).