2-(3,4-dihydroxyphenyl)ethyl 2-[(2S,3Z,4S)-2-hydroxy-3-(2-hydroxyethylidene)-4H-pyran-4-yl]acetate;2-(3,4-dihydroxyphenyl)ethyl 2-[(2R,3Z,4S)-2-hydroxy-3-(2-hydroxyethylidene)-4H-pyran-4-yl]acetate;4-O-[2-(3,4-dihydroxyphenyl)ethyl] 1-O-methyl (2R)-2-hydroxybutanedioate;methyl (4R,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate;methyl (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate

C85H100O37 — CID 159541165

About 2-(3,4-dihydroxyphenyl)ethyl 2-[(2S,3Z,4S)-2-hydroxy-3-(2-hydroxyethylidene)-4H-pyran-4-yl]acetate;2-(3,4-dihydroxyphenyl)ethyl 2-[(2R,3Z,4S)-2-hydroxy-3-(2-hydroxyethylidene)-4H-pyran-4-yl]acetate;4-O-[2-(3,4-dihydroxyphenyl)ethyl] 1-O-methyl (2R)-2-hydroxybutanedioate;methyl (4R,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate;methyl (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate

2-(3,4-dihydroxyphenyl)ethyl 2-[(2S,3Z,4S)-2-hydroxy-3-(2-hydroxyethylidene)-4H-pyran-4-yl]acetate;2-(3,4-dihydroxyphenyl)ethyl 2-[(2R,3Z,4S)-2-hydroxy-3-(2-hydroxyethylidene)-4H-pyran-4-yl]acetate;4-O-[2-(3,4-dihydroxyphenyl)ethyl] 1-O-methyl (2R)-2-hydroxybutanedioate;methyl (4R,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate;methyl (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate (PubChem CID 159541165) has the molecular formula C85H100O37 and a molecular weight of 1713.70 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)ethyl 2-[(2S,3Z,4S)-2-hydroxy-3-(2-hydroxyethylidene)-4H-pyran-4-yl]acetate;2-(3,4-dihydroxyphenyl)ethyl 2-[(2R,3Z,4S)-2-hydroxy-3-(2-hydroxyethylidene)-4H-pyran-4-yl]acetate;4-O-[2-(3,4-dihydroxyphenyl)ethyl] 1-O-methyl (2R)-2-hydroxybutanedioate;methyl (4R,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate;methyl (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxyphenyl)ethyl 2-[(2S,3Z,4S)-2-hydroxy-3-(2-hydroxyethylidene)-4H-pyran-4-yl]acetate;2-(3,4-dihydroxyphenyl)ethyl 2-[(2R,3Z,4S)-2-hydroxy-3-(2-hydroxyethylidene)-4H-pyran-4-yl]acetate;4-O-[2-(3,4-dihydroxyphenyl)ethyl] 1-O-methyl (2R)-2-hydroxybutanedioate;methyl (4R,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate;methyl (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate
• PubChem CID: 159541165
• Molecular Formula: C85H100O37
• Molecular Weight: 1713.70 g/mol
• Exact Mass: 1712.59
• IUPAC Name: 2-(3,4-dihydroxyphenyl)ethyl 2-[(2S,3Z,4S)-2-hydroxy-3-(2-hydroxyethylidene)-4H-pyran-4-yl]acetate;2-(3,4-dihydroxyphenyl)ethyl 2-[(2R,3Z,4S)-2-hydroxy-3-(2-hydroxyethylidene)-4H-pyran-4-yl]acetate;4-O-[2-(3,4-dihydroxyphenyl)ethyl] 1-O-methyl (2R)-2-hydroxybutanedioate;methyl (4R,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate;methyl (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate
• SMILES: C/C=C1/[C@H](CC(=O)OCCc2ccc(O)c(O)c2)C(C(=O)OC)=CO[C@@H]1O.C/C=C1\[C@@H](O)OC=C(C(=O)OC)[C@@H]1CC(=O)OCCc1ccc(O)c(O)c1.COC(=O)[C@H](O)CC(=O)OCCc1ccc(O)c(O)c1.O=C(C[C@H]1C=CO[C@@H](O)/C1=C\CO)OCCc1ccc(O)c(O)c1.O=C(C[C@H]1C=CO[C@H](O)/C1=C\CO)OCCc1ccc(O)c(O)c1
• InChI: InChI=1S/2C19H22O8.2C17H20O7.C13H16O7/c2*1-3-12-13(14(18(23)25-2)10-27-19(12)24)9-17(22)26-7-6-11-4-5-15(20)16(21)8-11;2*18-6-3-13-12(5-8-24-17(13)22)10-16(21)23-7-4-11-1-2-14(19)15(20)9-11;1-19-13(18)11(16)7-12(17)20-5-4-8-2-3-9(14)10(15)6-8/h2*3-5,8,10,13,19-21,24H,6-7,9H2,1-2H3;2*1-3,5,8-9,12,17-20,22H,4,6-7,10H2;2-3,6,11,14-16H,4-5,7H2,1H3/b2*12-3-;2*13-3-;/t13-,19+;13-,19-;12-,17+;12-,17-;11-/m10111/s1
• InChIKey: MEFQAKWMKWWTLT-BZPQAEHYSA-N
• XLogP: 5.13
• TPSA: 591.23 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 37
• Rotatable Bonds: 30
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1713.70
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)ethyl 2-[(2S,3Z,4S)-2-hydroxy-3-(2-hydroxyethylidene)-4H-pyran-4-yl]acetate;2-(3,4-dihydroxyphenyl)ethyl 2-[(2R,3Z,4S)-2-hydroxy-3-(2-hydroxyethylidene)-4H-pyran-4-yl]acetate;4-O-[2-(3,4-dihydroxyphenyl)ethyl] 1-O-methyl (2R)-2-hydroxybutanedioate;methyl (4R,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate;methyl (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate?

The IUPAC name of 2-(3,4-dihydroxyphenyl)ethyl 2-[(2S,3Z,4S)-2-hydroxy-3-(2-hydroxyethylidene)-4H-pyran-4-yl]acetate;2-(3,4-dihydroxyphenyl)ethyl 2-[(2R,3Z,4S)-2-hydroxy-3-(2-hydroxyethylidene)-4H-pyran-4-yl]acetate;4-O-[2-(3,4-dihydroxyphenyl)ethyl] 1-O-methyl (2R)-2-hydroxybutanedioate;methyl (4R,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate;methyl (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate (CID 159541165) is 2-(3,4-dihydroxyphenyl)ethyl 2-[(2S,3Z,4S)-2-hydroxy-3-(2-hydroxyethylidene)-4H-pyran-4-yl]acetate;2-(3,4-dihydroxyphenyl)ethyl 2-[(2R,3Z,4S)-2-hydroxy-3-(2-hydroxyethylidene)-4H-pyran-4-yl]acetate;4-O-[2-(3,4-dihydroxyphenyl)ethyl] 1-O-methyl (2R)-2-hydroxybutanedioate;methyl (4R,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate;methyl (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate.

What is the SMILES notation for 2-(3,4-dihydroxyphenyl)ethyl 2-[(2S,3Z,4S)-2-hydroxy-3-(2-hydroxyethylidene)-4H-pyran-4-yl]acetate;2-(3,4-dihydroxyphenyl)ethyl 2-[(2R,3Z,4S)-2-hydroxy-3-(2-hydroxyethylidene)-4H-pyran-4-yl]acetate;4-O-[2-(3,4-dihydroxyphenyl)ethyl] 1-O-methyl (2R)-2-hydroxybutanedioate;methyl (4R,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate;methyl (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate?

The canonical SMILES for 2-(3,4-dihydroxyphenyl)ethyl 2-[(2S,3Z,4S)-2-hydroxy-3-(2-hydroxyethylidene)-4H-pyran-4-yl]acetate;2-(3,4-dihydroxyphenyl)ethyl 2-[(2R,3Z,4S)-2-hydroxy-3-(2-hydroxyethylidene)-4H-pyran-4-yl]acetate;4-O-[2-(3,4-dihydroxyphenyl)ethyl] 1-O-methyl (2R)-2-hydroxybutanedioate;methyl (4R,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate;methyl (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate is C/C=C1/[C@H](CC(=O)OCCc2ccc(O)c(O)c2)C(C(=O)OC)=CO[C@@H]1O.C/C=C1\[C@@H](O)OC=C(C(=O)OC)[C@@H]1CC(=O)OCCc1ccc(O)c(O)c1.COC(=O)[C@H](O)CC(=O)OCCc1ccc(O)c(O)c1.O=C(C[C@H]1C=CO[C@@H](O)/C1=C\CO)OCCc1ccc(O)c(O)c1.O=C(C[C@H]1C=CO[C@H](O)/C1=C\CO)OCCc1ccc(O)c(O)c1.

What is the InChIKey of 2-(3,4-dihydroxyphenyl)ethyl 2-[(2S,3Z,4S)-2-hydroxy-3-(2-hydroxyethylidene)-4H-pyran-4-yl]acetate;2-(3,4-dihydroxyphenyl)ethyl 2-[(2R,3Z,4S)-2-hydroxy-3-(2-hydroxyethylidene)-4H-pyran-4-yl]acetate;4-O-[2-(3,4-dihydroxyphenyl)ethyl] 1-O-methyl (2R)-2-hydroxybutanedioate;methyl (4R,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate;methyl (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate?

The InChIKey is MEFQAKWMKWWTLT-BZPQAEHYSA-N. The full InChI is InChI=1S/2C19H22O8.2C17H20O7.C13H16O7/c2*1-3-12-13(14(18(23)25-2)10-27-19(12)24)9-17(22)26-7-6-11-4-5-15(20)16(21)8-11;2*18-6-3-13-12(5-8-24-17(13)22)10-16(21)23-7-4-11-1-2-14(19)15(20)9-11;1-19-13(18)11(16)7-12(17)20-5-4-8-2-3-9(14)10(15)6-8/h2*3-5,8,10,13,19-21,24H,6-7,9H2,1-2H3;2*1-3,5,8-9,12,17-20,22H,4,6-7,10H2;2-3,6,11,14-16H,4-5,7H2,1H3/b2*12-3-;2*13-3-;/t13-,19+;13-,19-;12-,17+;12-,17-;11-/m10111/s1.

What are the key properties of 2-(3,4-dihydroxyphenyl)ethyl 2-[(2S,3Z,4S)-2-hydroxy-3-(2-hydroxyethylidene)-4H-pyran-4-yl]acetate;2-(3,4-dihydroxyphenyl)ethyl 2-[(2R,3Z,4S)-2-hydroxy-3-(2-hydroxyethylidene)-4H-pyran-4-yl]acetate;4-O-[2-(3,4-dihydroxyphenyl)ethyl] 1-O-methyl (2R)-2-hydroxybutanedioate;methyl (4R,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate;methyl (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate?

2-(3,4-dihydroxyphenyl)ethyl 2-[(2S,3Z,4S)-2-hydroxy-3-(2-hydroxyethylidene)-4H-pyran-4-yl]acetate;2-(3,4-dihydroxyphenyl)ethyl 2-[(2R,3Z,4S)-2-hydroxy-3-(2-hydroxyethylidene)-4H-pyran-4-yl]acetate;4-O-[2-(3,4-dihydroxyphenyl)ethyl] 1-O-methyl (2R)-2-hydroxybutanedioate;methyl (4R,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate;methyl (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate has a molecular weight of 1713.70 g/mol, XLogP of 5.13, 30 rotatable bonds, 17 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydroxyphenyl)ethyl 2-[(2S,3Z,4S)-2-hydroxy-3-(2-hydroxyethylidene)-4H-pyran-4-yl]acetate;2-(3,4-dihydroxyphenyl)ethyl 2-[(2R,3Z,4S)-2-hydroxy-3-(2-hydroxyethylidene)-4H-pyran-4-yl]acetate;4-O-[2-(3,4-dihydroxyphenyl)ethyl] 1-O-methyl (2R)-2-hydroxybutanedioate;methyl (4R,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate;methyl (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate is sourced from PubChem (CID 159541165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).