[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-[[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]methoxy]oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

C19H24O11 — CID 122375469

About [(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-[[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]methoxy]oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-[[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]methoxy]oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 122375469) has the molecular formula C19H24O11 and a molecular weight of 428.39 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-[[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]methoxy]oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-[[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]methoxy]oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 122375469
• Molecular Formula: C19H24O11
• Molecular Weight: 428.39 g/mol
• Exact Mass: 428.13
• IUPAC Name: [(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-[[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]methoxy]oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](OC[C@@H]2OC(O)[C@H](O)[C@H]2O)O[C@@H](CO)[C@@H]1O
• InChI: InChI=1S/C19H24O11/c20-7-11-15(24)17(30-13(22)6-3-9-1-4-10(21)5-2-9)19(29-11)27-8-12-14(23)16(25)18(26)28-12/h1-6,11-12,14-21,23-26H,7-8H2/b6-3+/t11-,12-,14-,15-,16+,17+,18?,19+/m0/s1
• InChIKey: KQKHZBNILQLILX-XDCAWOLPSA-N
• XLogP: -2.15
• TPSA: 175.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	428.39
LogP ≤ 5	-2.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-[[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]methoxy]oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-[[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]methoxy]oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 122375469) is [(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-[[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]methoxy]oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-[[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]methoxy]oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-[[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]methoxy]oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate is O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](OC[C@@H]2OC(O)[C@H](O)[C@H]2O)O[C@@H](CO)[C@@H]1O.

What is the InChIKey of [(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-[[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]methoxy]oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is KQKHZBNILQLILX-XDCAWOLPSA-N. The full InChI is InChI=1S/C19H24O11/c20-7-11-15(24)17(30-13(22)6-3-9-1-4-10(21)5-2-9)19(29-11)27-8-12-14(23)16(25)18(26)28-12/h1-6,11-12,14-21,23-26H,7-8H2/b6-3+/t11-,12-,14-,15-,16+,17+,18?,19+/m0/s1.

What are the key properties of [(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-[[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]methoxy]oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?

[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-[[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]methoxy]oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 428.39 g/mol, XLogP of -2.15, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-[[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]methoxy]oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 122375469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).