[(2S,3R,4S,5S,6S)-5-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate

C34H44O17 — CID 162939173

About [(2S,3R,4S,5S,6S)-5-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate

[(2S,3R,4S,5S,6S)-5-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 162939173) has the molecular formula C34H44O17 and a molecular weight of 724.71 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6S)-5-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6S)-5-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 162939173
• Molecular Formula: C34H44O17
• Molecular Weight: 724.71 g/mol
• Exact Mass: 724.26
• IUPAC Name: [(2S,3R,4S,5S,6S)-5-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: C[C@@H]1O[C@H](OC[C@H]2O[C@@H](OCCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@@H]2OC[C@H](O)[C@@H](O)[C@H]2O)[C@@H]1OC(=O)C=Cc1ccc(O)cc1
• InChI: InChI=1S/C34H44O17/c1-16-30(50-23(38)11-6-17-2-7-19(35)8-3-17)31(51-33-27(42)24(39)21(37)14-46-33)29(44)34(48-16)47-15-22-25(40)26(41)28(43)32(49-22)45-13-12-18-4-9-20(36)10-5-18/h2-11,16,21-22,24-37,39-44H,12-15H2,1H3/t16-,21-,22+,24+,25+,26-,27+,28+,29-,30+,31-,32+,33-,34-/m0/s1
• InChIKey: SKHXWTZVUNRBIS-BRSGJWKKSA-N
• XLogP: -1.96
• TPSA: 263.75 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.71
LogP ≤ 5	-1.96
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6S)-5-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2S,3R,4S,5S,6S)-5-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate (CID 162939173) is [(2S,3R,4S,5S,6S)-5-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2S,3R,4S,5S,6S)-5-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(2S,3R,4S,5S,6S)-5-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate is C[C@@H]1O[C@H](OC[C@H]2O[C@@H](OCCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@@H]2OC[C@H](O)[C@@H](O)[C@H]2O)[C@@H]1OC(=O)C=Cc1ccc(O)cc1.

What is the InChIKey of [(2S,3R,4S,5S,6S)-5-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is SKHXWTZVUNRBIS-BRSGJWKKSA-N. The full InChI is InChI=1S/C34H44O17/c1-16-30(50-23(38)11-6-17-2-7-19(35)8-3-17)31(51-33-27(42)24(39)21(37)14-46-33)29(44)34(48-16)47-15-22-25(40)26(41)28(43)32(49-22)45-13-12-18-4-9-20(36)10-5-18/h2-11,16,21-22,24-37,39-44H,12-15H2,1H3/t16-,21-,22+,24+,25+,26-,27+,28+,29-,30+,31-,32+,33-,34-/m0/s1.

What are the key properties of [(2S,3R,4S,5S,6S)-5-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?

[(2S,3R,4S,5S,6S)-5-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 724.71 g/mol, XLogP of -1.96, 12 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6S)-5-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162939173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).