[(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R)-5-(acetyloxymethyl)-4-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C34H40O18 — CID 163188640

About [(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R)-5-(acetyloxymethyl)-4-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R)-5-(acetyloxymethyl)-4-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 163188640) has the molecular formula C34H40O18 and a molecular weight of 736.68 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R)-5-(acetyloxymethyl)-4-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R)-5-(acetyloxymethyl)-4-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• PubChem CID: 163188640
• Molecular Formula: C34H40O18
• Molecular Weight: 736.68 g/mol
• Exact Mass: 736.22
• IUPAC Name: [(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R)-5-(acetyloxymethyl)-4-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-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@]3(CO)O[C@H](COC(C)=O)[C@@H](O)[C@@H]3OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O
• InChI: InChI=1S/C34H40O18/c1-17(36)47-15-25-29(42)32(50-27(40)11-7-19-5-9-21(38)23(13-19)46-3)34(16-35,51-25)52-33-31(44)30(43)28(41)24(49-33)14-48-26(39)10-6-18-4-8-20(37)22(12-18)45-2/h4-13,24-25,28-33,35,37-38,41-44H,14-16H2,1-3H3/b10-6+,11-7+/t24-,25+,28+,29+,30-,31+,32-,33+,34-/m0/s1
• InChIKey: UVNINYULIZFPEM-CRARGSHASA-N
• XLogP: -0.87
• TPSA: 266.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	736.68
LogP ≤ 5	-0.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

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 [(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R)-5-(acetyloxymethyl)-4-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The IUPAC name of [(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R)-5-(acetyloxymethyl)-4-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 163188640) is [(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R)-5-(acetyloxymethyl)-4-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

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

The canonical SMILES for [(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R)-5-(acetyloxymethyl)-4-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-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@]3(CO)O[C@H](COC(C)=O)[C@@H](O)[C@@H]3OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O.

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

The InChIKey is UVNINYULIZFPEM-CRARGSHASA-N. The full InChI is InChI=1S/C34H40O18/c1-17(36)47-15-25-29(42)32(50-27(40)11-7-19-5-9-21(38)23(13-19)46-3)34(16-35,51-25)52-33-31(44)30(43)28(41)24(49-33)14-48-26(39)10-6-18-4-8-20(37)22(12-18)45-2/h4-13,24-25,28-33,35,37-38,41-44H,14-16H2,1-3H3/b10-6+,11-7+/t24-,25+,28+,29+,30-,31+,32-,33+,34-/m0/s1.

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

[(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R)-5-(acetyloxymethyl)-4-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 736.68 g/mol, XLogP of -0.87, 14 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R)-5-(acetyloxymethyl)-4-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 163188640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).