[(2S,3R,4R,5R,6S)-6-[(2S,3R,4S,5R,6S)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C43H48O22 — CID 162891324

About [(2S,3R,4R,5R,6S)-6-[(2S,3R,4S,5R,6S)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[(2S,3R,4R,5R,6S)-6-[(2S,3R,4S,5R,6S)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 162891324) has the molecular formula C43H48O22 and a molecular weight of 916.83 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6S)-6-[(2S,3R,4S,5R,6S)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5R,6S)-6-[(2S,3R,4S,5R,6S)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• PubChem CID: 162891324
• Molecular Formula: C43H48O22
• Molecular Weight: 916.83 g/mol
• Exact Mass: 916.26
• IUPAC Name: [(2S,3R,4R,5R,6S)-6-[(2S,3R,4S,5R,6S)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES: COc1cc(C=CC(=O)OC[C@@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@H](Oc4cc(O)c5c(=O)c(O[C@@H]6O[C@H](C)[C@H](O)[C@@H](O)[C@@H]6O)c(-c6ccc(O)cc6)oc5c4)O[C@@H](C)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O
• InChI: InChI=1S/C43H48O22/c1-16-29(48)33(52)35(54)41(59-16)65-40-32(51)28-23(46)13-21(14-25(28)62-38(40)19-6-8-20(44)9-7-19)61-43-37(56)39(30(49)17(2)60-43)64-42-36(55)34(53)31(50)26(63-42)15-58-27(47)11-5-18-4-10-22(45)24(12-18)57-3/h4-14,16-17,26,29-31,33-37,39,41-46,48-50,52-56H,15H2,1-3H3/t16-,17+,26+,29+,30-,31+,33-,34-,35+,36-,37-,39+,41+,42+,43+/m1/s1
• InChIKey: XLGPQHJWWDGNEY-YIKPVJSKSA-N
• XLogP: -0.91
• TPSA: 343.65 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.83
LogP ≤ 5	-0.91
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,6S)-6-[(2S,3R,4S,5R,6S)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The IUPAC name of [(2S,3R,4R,5R,6S)-6-[(2S,3R,4S,5R,6S)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 162891324) is [(2S,3R,4R,5R,6S)-6-[(2S,3R,4S,5R,6S)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2S,3R,4R,5R,6S)-6-[(2S,3R,4S,5R,6S)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [(2S,3R,4R,5R,6S)-6-[(2S,3R,4S,5R,6S)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)OC[C@@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@H](Oc4cc(O)c5c(=O)c(O[C@@H]6O[C@H](C)[C@H](O)[C@@H](O)[C@@H]6O)c(-c6ccc(O)cc6)oc5c4)O[C@@H](C)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O.

What is the InChIKey of [(2S,3R,4R,5R,6S)-6-[(2S,3R,4S,5R,6S)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The InChIKey is XLGPQHJWWDGNEY-YIKPVJSKSA-N. The full InChI is InChI=1S/C43H48O22/c1-16-29(48)33(52)35(54)41(59-16)65-40-32(51)28-23(46)13-21(14-25(28)62-38(40)19-6-8-20(44)9-7-19)61-43-37(56)39(30(49)17(2)60-43)64-42-36(55)34(53)31(50)26(63-42)15-58-27(47)11-5-18-4-10-22(45)24(12-18)57-3/h4-14,16-17,26,29-31,33-37,39,41-46,48-50,52-56H,15H2,1-3H3/t16-,17+,26+,29+,30-,31+,33-,34-,35+,36-,37-,39+,41+,42+,43+/m1/s1.

What are the key properties of [(2S,3R,4R,5R,6S)-6-[(2S,3R,4S,5R,6S)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

[(2S,3R,4R,5R,6S)-6-[(2S,3R,4S,5R,6S)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 916.83 g/mol, XLogP of -0.91, 12 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5R,6S)-6-[(2S,3R,4S,5R,6S)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 162891324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).