[(2S,3S,4R,5S,6R)-5-[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

C28H34O14 — CID 163019838

About [(2S,3S,4R,5S,6R)-5-[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

[(2S,3S,4R,5S,6R)-5-[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 163019838) has the molecular formula C28H34O14 and a molecular weight of 594.57 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6R)-5-[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5S,6R)-5-[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 163019838
• Molecular Formula: C28H34O14
• Molecular Weight: 594.57 g/mol
• Exact Mass: 594.19
• IUPAC Name: [(2S,3S,4R,5S,6R)-5-[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: O=C(C=Cc1ccc(O)c(O)c1)O[C@H]1[C@@H](O)[C@H](O[C@H]2OC[C@@](O)(CO)[C@H]2O)[C@H](OCCc2ccc(O)cc2)O[C@H]1CO
• InChI: InChI=1S/C28H34O14/c29-12-20-23(41-21(34)8-4-16-3-7-18(32)19(33)11-16)22(35)24(42-27-25(36)28(37,13-30)14-39-27)26(40-20)38-10-9-15-1-5-17(31)6-2-15/h1-8,11,20,22-27,29-33,35-37H,9-10,12-14H2/t20-,22+,23+,24-,25-,26+,27+,28-/m0/s1
• InChIKey: TXTPNFUSMTWSFE-NUUOEPEFSA-N
• XLogP: -1.11
• TPSA: 225.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	594.57
LogP ≤ 5	-1.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S,6R)-5-[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2S,3S,4R,5S,6R)-5-[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 163019838) is [(2S,3S,4R,5S,6R)-5-[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2S,3S,4R,5S,6R)-5-[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(2S,3S,4R,5S,6R)-5-[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is O=C(C=Cc1ccc(O)c(O)c1)O[C@H]1[C@@H](O)[C@H](O[C@H]2OC[C@@](O)(CO)[C@H]2O)[C@H](OCCc2ccc(O)cc2)O[C@H]1CO.

What is the InChIKey of [(2S,3S,4R,5S,6R)-5-[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The InChIKey is TXTPNFUSMTWSFE-NUUOEPEFSA-N. The full InChI is InChI=1S/C28H34O14/c29-12-20-23(41-21(34)8-4-16-3-7-18(32)19(33)11-16)22(35)24(42-27-25(36)28(37,13-30)14-39-27)26(40-20)38-10-9-15-1-5-17(31)6-2-15/h1-8,11,20,22-27,29-33,35-37H,9-10,12-14H2/t20-,22+,23+,24-,25-,26+,27+,28-/m0/s1.

What are the key properties of [(2S,3S,4R,5S,6R)-5-[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

[(2S,3S,4R,5S,6R)-5-[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 594.57 g/mol, XLogP of -1.11, 11 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5S,6R)-5-[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 163019838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).