[3-[(2S,3R,4S,5S,6R)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C35H32O16 — CID 163190184

About [3-[(2S,3R,4S,5S,6R)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[3-[(2S,3R,4S,5S,6R)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 163190184) has the molecular formula C35H32O16 and a molecular weight of 708.63 g/mol. Its IUPAC name is [3-[(2S,3R,4S,5S,6R)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [3-[(2S,3R,4S,5S,6R)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• PubChem CID: 163190184
• Molecular Formula: C35H32O16
• Molecular Weight: 708.63 g/mol
• Exact Mass: 708.17
• IUPAC Name: [3-[(2S,3R,4S,5S,6R)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES: COc1cc(/C=C/C(=O)Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]4OC(C)=O)c(-c4ccc(O)cc4)oc3c2)ccc1O
• InChI: InChI=1S/C35H32O16/c1-16(36)46-15-26-29(42)31(44)34(47-17(2)37)35(50-26)51-33-30(43)28-23(40)13-21(14-25(28)49-32(33)19-6-8-20(38)9-7-19)48-27(41)11-5-18-4-10-22(39)24(12-18)45-3/h4-14,26,29,31,34-35,38-40,42,44H,15H2,1-3H3/b11-5+/t26-,29-,31+,34-,35+/m1/s1
• InChIKey: CNRUFHBCTLNEKQ-SFMWUBETSA-N
• XLogP: 2.52
• TPSA: 237.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.63
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[(2S,3R,4S,5S,6R)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The IUPAC name of [3-[(2S,3R,4S,5S,6R)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 163190184) is [3-[(2S,3R,4S,5S,6R)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [3-[(2S,3R,4S,5S,6R)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [3-[(2S,3R,4S,5S,6R)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]4OC(C)=O)c(-c4ccc(O)cc4)oc3c2)ccc1O.

What is the InChIKey of [3-[(2S,3R,4S,5S,6R)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The InChIKey is CNRUFHBCTLNEKQ-SFMWUBETSA-N. The full InChI is InChI=1S/C35H32O16/c1-16(36)46-15-26-29(42)31(44)34(47-17(2)37)35(50-26)51-33-30(43)28-23(40)13-21(14-25(28)49-32(33)19-6-8-20(38)9-7-19)48-27(41)11-5-18-4-10-22(39)24(12-18)45-3/h4-14,26,29,31,34-35,38-40,42,44H,15H2,1-3H3/b11-5+/t26-,29-,31+,34-,35+/m1/s1.

What are the key properties of [3-[(2S,3R,4S,5S,6R)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

[3-[(2S,3R,4S,5S,6R)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 708.63 g/mol, XLogP of 2.52, 10 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(2S,3R,4S,5S,6R)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 163190184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).