[(3S,4S,5S)-5-[(2S,3R,4S,5S,6S)-2-[4-[(Z)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

C35H36O15 — CID 162939491

About [(3S,4S,5S)-5-[(2S,3R,4S,5S,6S)-2-[4-[(Z)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

[(3S,4S,5S)-5-[(2S,3R,4S,5S,6S)-2-[4-[(Z)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 162939491) has the molecular formula C35H36O15 and a molecular weight of 696.66 g/mol. Its IUPAC name is [(3S,4S,5S)-5-[(2S,3R,4S,5S,6S)-2-[4-[(Z)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(3S,4S,5S)-5-[(2S,3R,4S,5S,6S)-2-[4-[(Z)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 162939491
• Molecular Formula: C35H36O15
• Molecular Weight: 696.66 g/mol
• Exact Mass: 696.21
• IUPAC Name: [(3S,4S,5S)-5-[(2S,3R,4S,5S,6S)-2-[4-[(Z)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: O=C(/C=C/c1ccc(O)cc1)OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc(/C=C\C(=O)c4ccc(O)cc4O)cc3)O[C@@H](CO)[C@@H](O)[C@@H]2O)[C@H]1O
• InChI: InChI=1S/C35H36O15/c36-16-27-29(42)30(43)31(50-34-32(44)35(45,18-47-34)17-46-28(41)14-6-19-1-7-21(37)8-2-19)33(49-27)48-23-10-3-20(4-11-23)5-13-25(39)24-12-9-22(38)15-26(24)40/h1-15,27,29-34,36-38,40,42-45H,16-18H2/b13-5-,14-6+/t27-,29+,30-,31+,32+,33+,34-,35+/m0/s1
• InChIKey: DBMYJNREMDOYPY-HSAOYTKVSA-N
• XLogP: 0.61
• TPSA: 242.13 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	696.66
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5S)-5-[(2S,3R,4S,5S,6S)-2-[4-[(Z)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [(3S,4S,5S)-5-[(2S,3R,4S,5S,6S)-2-[4-[(Z)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 162939491) is [(3S,4S,5S)-5-[(2S,3R,4S,5S,6S)-2-[4-[(Z)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(3S,4S,5S)-5-[(2S,3R,4S,5S,6S)-2-[4-[(Z)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(3S,4S,5S)-5-[(2S,3R,4S,5S,6S)-2-[4-[(Z)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is O=C(/C=C/c1ccc(O)cc1)OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc(/C=C\C(=O)c4ccc(O)cc4O)cc3)O[C@@H](CO)[C@@H](O)[C@@H]2O)[C@H]1O.

What is the InChIKey of [(3S,4S,5S)-5-[(2S,3R,4S,5S,6S)-2-[4-[(Z)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is DBMYJNREMDOYPY-HSAOYTKVSA-N. The full InChI is InChI=1S/C35H36O15/c36-16-27-29(42)30(43)31(50-34-32(44)35(45,18-47-34)17-46-28(41)14-6-19-1-7-21(37)8-2-19)33(49-27)48-23-10-3-20(4-11-23)5-13-25(39)24-12-9-22(38)15-26(24)40/h1-15,27,29-34,36-38,40,42-45H,16-18H2/b13-5-,14-6+/t27-,29+,30-,31+,32+,33+,34-,35+/m0/s1.

What are the key properties of [(3S,4S,5S)-5-[(2S,3R,4S,5S,6S)-2-[4-[(Z)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

[(3S,4S,5S)-5-[(2S,3R,4S,5S,6S)-2-[4-[(Z)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 696.66 g/mol, XLogP of 0.61, 12 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S,5S)-5-[(2S,3R,4S,5S,6S)-2-[4-[(Z)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162939491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).