2-(3,4-dimethoxyphenyl)ethyl (1R,4aS,8S,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate

C26H34O13 — CID 23251785

About 2-(3,4-dimethoxyphenyl)ethyl (1R,4aS,8S,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate

2-(3,4-dimethoxyphenyl)ethyl (1R,4aS,8S,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate (PubChem CID 23251785) has the molecular formula C26H34O13 and a molecular weight of 554.55 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)ethyl (1R,4aS,8S,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyphenyl)ethyl (1R,4aS,8S,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate
• PubChem CID: 23251785
• Molecular Formula: C26H34O13
• Molecular Weight: 554.55 g/mol
• Exact Mass: 554.20
• IUPAC Name: 2-(3,4-dimethoxyphenyl)ethyl (1R,4aS,8S,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate
• SMILES: COc1ccc(CCOC(=O)C2=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]3[C@@H]2CC(=O)O[C@@H]3C)cc1OC
• InChI: InChI=1S/C26H34O13/c1-12-20-14(9-19(28)37-12)15(24(32)35-7-6-13-4-5-16(33-2)17(8-13)34-3)11-36-25(20)39-26-23(31)22(30)21(29)18(10-27)38-26/h4-5,8,11-12,14,18,20-23,25-27,29-31H,6-7,9-10H2,1-3H3/t12-,14-,18-,20-,21-,22+,23-,25+,26+/m1/s1
• InChIKey: YQYFVPJVWSBXKH-ZCZXQAOKSA-N
• XLogP: -0.59
• TPSA: 179.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.55
LogP ≤ 5	-0.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl (1R,4aS,8S,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate?

The IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl (1R,4aS,8S,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate (CID 23251785) is 2-(3,4-dimethoxyphenyl)ethyl (1R,4aS,8S,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate.

What is the SMILES notation for 2-(3,4-dimethoxyphenyl)ethyl (1R,4aS,8S,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate?

The canonical SMILES for 2-(3,4-dimethoxyphenyl)ethyl (1R,4aS,8S,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate is COc1ccc(CCOC(=O)C2=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]3[C@@H]2CC(=O)O[C@@H]3C)cc1OC.

What is the InChIKey of 2-(3,4-dimethoxyphenyl)ethyl (1R,4aS,8S,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate?

The InChIKey is YQYFVPJVWSBXKH-ZCZXQAOKSA-N. The full InChI is InChI=1S/C26H34O13/c1-12-20-14(9-19(28)37-12)15(24(32)35-7-6-13-4-5-16(33-2)17(8-13)34-3)11-36-25(20)39-26-23(31)22(30)21(29)18(10-27)38-26/h4-5,8,11-12,14,18,20-23,25-27,29-31H,6-7,9-10H2,1-3H3/t12-,14-,18-,20-,21-,22+,23-,25+,26+/m1/s1.

What are the key properties of 2-(3,4-dimethoxyphenyl)ethyl (1R,4aS,8S,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate?

2-(3,4-dimethoxyphenyl)ethyl (1R,4aS,8S,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate has a molecular weight of 554.55 g/mol, XLogP of -0.59, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethoxyphenyl)ethyl (1R,4aS,8S,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate is sourced from PubChem (CID 23251785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).