2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-5-ethylidene-4-[2-oxo-2-[4-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenoxy]ethyl]-6-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

C38H48O19 — CID 163028793

About 2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-5-ethylidene-4-[2-oxo-2-[4-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenoxy]ethyl]-6-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-5-ethylidene-4-[2-oxo-2-[4-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenoxy]ethyl]-6-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate (PubChem CID 163028793) has the molecular formula C38H48O19 and a molecular weight of 808.78 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-5-ethylidene-4-[2-oxo-2-[4-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenoxy]ethyl]-6-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-5-ethylidene-4-[2-oxo-2-[4-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenoxy]ethyl]-6-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
• PubChem CID: 163028793
• Molecular Formula: C38H48O19
• Molecular Weight: 808.78 g/mol
• Exact Mass: 808.28
• IUPAC Name: 2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-5-ethylidene-4-[2-oxo-2-[4-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenoxy]ethyl]-6-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
• SMILES: C/C=C1\[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OCCc2ccc(O)c(O)c2)[C@H]1CC(=O)Oc1ccc(CCO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)cc1
• InChI: InChI=1S/C38H48O19/c1-2-21-22(14-28(43)54-20-6-3-18(4-7-20)9-12-52-37-33(48)31(46)29(44)26(15-39)55-37)23(35(50)51-11-10-19-5-8-24(41)25(42)13-19)17-53-36(21)57-38-34(49)32(47)30(45)27(16-40)56-38/h2-8,13,17,22,26-27,29-34,36-42,44-49H,9-12,14-16H2,1H3/b21-2-/t22-,26+,27-,29-,30+,31+,32-,33+,34+,36-,37-,38+/m0/s1
• InChIKey: ANOWPAROOPYHTP-CFWGGVEPSA-N
• XLogP: -1.84
• TPSA: 301.05 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	808.78
LogP ≤ 5	-1.84
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-5-ethylidene-4-[2-oxo-2-[4-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenoxy]ethyl]-6-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate?

The IUPAC name of 2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-5-ethylidene-4-[2-oxo-2-[4-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenoxy]ethyl]-6-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate (CID 163028793) is 2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-5-ethylidene-4-[2-oxo-2-[4-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenoxy]ethyl]-6-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate.

What is the SMILES notation for 2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-5-ethylidene-4-[2-oxo-2-[4-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenoxy]ethyl]-6-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate?

The canonical SMILES for 2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-5-ethylidene-4-[2-oxo-2-[4-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenoxy]ethyl]-6-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate is C/C=C1\[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OCCc2ccc(O)c(O)c2)[C@H]1CC(=O)Oc1ccc(CCO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)cc1.

What is the InChIKey of 2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-5-ethylidene-4-[2-oxo-2-[4-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenoxy]ethyl]-6-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate?

The InChIKey is ANOWPAROOPYHTP-CFWGGVEPSA-N. The full InChI is InChI=1S/C38H48O19/c1-2-21-22(14-28(43)54-20-6-3-18(4-7-20)9-12-52-37-33(48)31(46)29(44)26(15-39)55-37)23(35(50)51-11-10-19-5-8-24(41)25(42)13-19)17-53-36(21)57-38-34(49)32(47)30(45)27(16-40)56-38/h2-8,13,17,22,26-27,29-34,36-42,44-49H,9-12,14-16H2,1H3/b21-2-/t22-,26+,27-,29-,30+,31+,32-,33+,34+,36-,37-,38+/m0/s1.

What are the key properties of 2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-5-ethylidene-4-[2-oxo-2-[4-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenoxy]ethyl]-6-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate?

2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-5-ethylidene-4-[2-oxo-2-[4-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenoxy]ethyl]-6-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate has a molecular weight of 808.78 g/mol, XLogP of -1.84, 15 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-5-ethylidene-4-[2-oxo-2-[4-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenoxy]ethyl]-6-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate is sourced from PubChem (CID 163028793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).