[(2S,3R,4R,5R)-4-[(2S,3R,4S,5R)-3-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C31H44O21 — CID 162903665

About [(2S,3R,4R,5R)-4-[(2S,3R,4S,5R)-3-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[(2S,3R,4R,5R)-4-[(2S,3R,4S,5R)-3-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 162903665) has the molecular formula C31H44O21 and a molecular weight of 752.67 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-4-[(2S,3R,4S,5R)-3-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5R)-4-[(2S,3R,4S,5R)-3-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• PubChem CID: 162903665
• Molecular Formula: C31H44O21
• Molecular Weight: 752.67 g/mol
• Exact Mass: 752.24
• IUPAC Name: [(2S,3R,4R,5R)-4-[(2S,3R,4S,5R)-3-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES: COc1cc(/C=C/C(=O)OC[C@@H]2O[C@@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O[C@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3O)[C@@H]2O)ccc1O
• InChI: InChI=1S/C31H44O21/c1-44-15-6-11(2-4-12(15)33)3-5-18(36)45-10-17-22(40)26(28(43)48-17)51-31-27(20(38)14(35)9-47-31)52-30-24(42)25(21(39)16(7-32)49-30)50-29-23(41)19(37)13(34)8-46-29/h2-6,13-14,16-17,19-35,37-43H,7-10H2,1H3/b5-3+/t13-,14-,16+,17+,19+,20+,21-,22-,23-,24+,25-,26-,27-,28-,29-,30+,31+/m1/s1
• InChIKey: GHQIGZWGIPZGMR-PJAFNNBVSA-N
• XLogP: -5.85
• TPSA: 322.67 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.67
LogP ≤ 5	-5.85
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-4-[(2S,3R,4S,5R)-3-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The IUPAC name of [(2S,3R,4R,5R)-4-[(2S,3R,4S,5R)-3-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 162903665) is [(2S,3R,4R,5R)-4-[(2S,3R,4S,5R)-3-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2S,3R,4R,5R)-4-[(2S,3R,4S,5R)-3-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [(2S,3R,4R,5R)-4-[(2S,3R,4S,5R)-3-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OC[C@@H]2O[C@@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O[C@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3O)[C@@H]2O)ccc1O.

What is the InChIKey of [(2S,3R,4R,5R)-4-[(2S,3R,4S,5R)-3-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The InChIKey is GHQIGZWGIPZGMR-PJAFNNBVSA-N. The full InChI is InChI=1S/C31H44O21/c1-44-15-6-11(2-4-12(15)33)3-5-18(36)45-10-17-22(40)26(28(43)48-17)51-31-27(20(38)14(35)9-47-31)52-30-24(42)25(21(39)16(7-32)49-30)50-29-23(41)19(37)13(34)8-46-29/h2-6,13-14,16-17,19-35,37-43H,7-10H2,1H3/b5-3+/t13-,14-,16+,17+,19+,20+,21-,22-,23-,24+,25-,26-,27-,28-,29-,30+,31+/m1/s1.

What are the key properties of [(2S,3R,4R,5R)-4-[(2S,3R,4S,5R)-3-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

[(2S,3R,4R,5R)-4-[(2S,3R,4S,5R)-3-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 752.67 g/mol, XLogP of -5.85, 12 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5R)-4-[(2S,3R,4S,5R)-3-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 162903665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).