[(2S,3S,4R,5S,6S)-6-[[5-[(2S,3R,4S,5S,6S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

C38H40O18 — CID 163172785

About [(2S,3S,4R,5S,6S)-6-[[5-[(2S,3R,4S,5S,6S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

[(2S,3S,4R,5S,6S)-6-[[5-[(2S,3R,4S,5S,6S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 163172785) has the molecular formula C38H40O18 and a molecular weight of 784.72 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6S)-6-[[5-[(2S,3R,4S,5S,6S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5S,6S)-6-[[5-[(2S,3R,4S,5S,6S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 163172785
• Molecular Formula: C38H40O18
• Molecular Weight: 784.72 g/mol
• Exact Mass: 784.22
• IUPAC Name: [(2S,3S,4R,5S,6S)-6-[[5-[(2S,3R,4S,5S,6S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: CC(=O)OC[C@@H]1O[C@@H](Oc2cc(O)cc3c2C=C(O[C@@H]2O[C@@H](COC(=O)/C=C/c4ccc(O)cc4)[C@@H](O)[C@@H](O)[C@@H]2O)C(c2ccc(O)cc2)O3)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C38H40O18/c1-17(39)50-15-27-30(44)32(46)34(48)37(55-27)53-25-13-22(42)12-24-23(25)14-26(36(52-24)19-5-9-21(41)10-6-19)54-38-35(49)33(47)31(45)28(56-38)16-51-29(43)11-4-18-2-7-20(40)8-3-18/h2-14,27-28,30-38,40-42,44-49H,15-16H2,1H3/b11-4+/t27-,28-,30+,31+,32-,33+,34+,35-,36?,37+,38+/m0/s1
• InChIKey: WAYKPLXLKMIJJO-URAWCULISA-N
• XLogP: 0.11
• TPSA: 280.82 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.72
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S,6S)-6-[[5-[(2S,3R,4S,5S,6S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2S,3S,4R,5S,6S)-6-[[5-[(2S,3R,4S,5S,6S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 163172785) is [(2S,3S,4R,5S,6S)-6-[[5-[(2S,3R,4S,5S,6S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2S,3S,4R,5S,6S)-6-[[5-[(2S,3R,4S,5S,6S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(2S,3S,4R,5S,6S)-6-[[5-[(2S,3R,4S,5S,6S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is CC(=O)OC[C@@H]1O[C@@H](Oc2cc(O)cc3c2C=C(O[C@@H]2O[C@@H](COC(=O)/C=C/c4ccc(O)cc4)[C@@H](O)[C@@H](O)[C@@H]2O)C(c2ccc(O)cc2)O3)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2S,3S,4R,5S,6S)-6-[[5-[(2S,3R,4S,5S,6S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is WAYKPLXLKMIJJO-URAWCULISA-N. The full InChI is InChI=1S/C38H40O18/c1-17(39)50-15-27-30(44)32(46)34(48)37(55-27)53-25-13-22(42)12-24-23(25)14-26(36(52-24)19-5-9-21(41)10-6-19)54-38-35(49)33(47)31(45)28(56-38)16-51-29(43)11-4-18-2-7-20(40)8-3-18/h2-14,27-28,30-38,40-42,44-49H,15-16H2,1H3/b11-4+/t27-,28-,30+,31+,32-,33+,34+,35-,36?,37+,38+/m0/s1.

What are the key properties of [(2S,3S,4R,5S,6S)-6-[[5-[(2S,3R,4S,5S,6S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

[(2S,3S,4R,5S,6S)-6-[[5-[(2S,3R,4S,5S,6S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 784.72 g/mol, XLogP of 0.11, 11 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5S,6S)-6-[[5-[(2S,3R,4S,5S,6S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 163172785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).