[(2R,3R,4R,5R,6R)-3-acetyloxy-4-[(2S,3R,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C35H44O17 — CID 14992065

About [(2R,3R,4R,5R,6R)-3-acetyloxy-4-[(2S,3R,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[(2R,3R,4R,5R,6R)-3-acetyloxy-4-[(2S,3R,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 14992065) has the molecular formula C35H44O17 and a molecular weight of 736.72 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-3-acetyloxy-4-[(2S,3R,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6R)-3-acetyloxy-4-[(2S,3R,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• PubChem CID: 14992065
• Molecular Formula: C35H44O17
• Molecular Weight: 736.72 g/mol
• Exact Mass: 736.26
• IUPAC Name: [(2R,3R,4R,5R,6R)-3-acetyloxy-4-[(2S,3R,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES: COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](OCCc3ccc(O)c(OC)c3)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3OC(C)=O)[C@@H]2OC(C)=O)ccc1O
• InChI: InChI=1S/C35H44O17/c1-17-28(41)29(42)33(50-19(3)37)35(48-17)52-32-30(43)34(46-13-12-21-7-10-23(39)25(15-21)45-5)51-26(31(32)49-18(2)36)16-47-27(40)11-8-20-6-9-22(38)24(14-20)44-4/h6-11,14-15,17,26,28-35,38-39,41-43H,12-13,16H2,1-5H3/b11-8+/t17-,26+,28-,29+,30+,31+,32+,33+,34+,35-/m0/s1
• InChIKey: FZLKCOPKIRALLL-QHQROHLOSA-N
• XLogP: 0.73
• TPSA: 235.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.72
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-3-acetyloxy-4-[(2S,3R,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The IUPAC name of [(2R,3R,4R,5R,6R)-3-acetyloxy-4-[(2S,3R,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 14992065) is [(2R,3R,4R,5R,6R)-3-acetyloxy-4-[(2S,3R,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2R,3R,4R,5R,6R)-3-acetyloxy-4-[(2S,3R,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [(2R,3R,4R,5R,6R)-3-acetyloxy-4-[(2S,3R,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](OCCc3ccc(O)c(OC)c3)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3OC(C)=O)[C@@H]2OC(C)=O)ccc1O.

What is the InChIKey of [(2R,3R,4R,5R,6R)-3-acetyloxy-4-[(2S,3R,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The InChIKey is FZLKCOPKIRALLL-QHQROHLOSA-N. The full InChI is InChI=1S/C35H44O17/c1-17-28(41)29(42)33(50-19(3)37)35(48-17)52-32-30(43)34(46-13-12-21-7-10-23(39)25(15-21)45-5)51-26(31(32)49-18(2)36)16-47-27(40)11-8-20-6-9-22(38)24(14-20)44-4/h6-11,14-15,17,26,28-35,38-39,41-43H,12-13,16H2,1-5H3/b11-8+/t17-,26+,28-,29+,30+,31+,32+,33+,34+,35-/m0/s1.

What are the key properties of [(2R,3R,4R,5R,6R)-3-acetyloxy-4-[(2S,3R,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

[(2R,3R,4R,5R,6R)-3-acetyloxy-4-[(2S,3R,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 736.72 g/mol, XLogP of 0.73, 14 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6R)-3-acetyloxy-4-[(2S,3R,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 14992065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).