[3,4,5-trihydroxy-6-[2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-6-methyl-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-4-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

C54H66O31 — CID 162854149

About [3,4,5-trihydroxy-6-[2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-6-methyl-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-4-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

[3,4,5-trihydroxy-6-[2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-6-methyl-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-4-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 162854149) has the molecular formula C54H66O31 and a molecular weight of 1211.09 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-[2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-6-methyl-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-4-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [3,4,5-trihydroxy-6-[2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-6-methyl-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-4-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 162854149
• Molecular Formula: C54H66O31
• Molecular Weight: 1211.09 g/mol
• Exact Mass: 1210.36
• IUPAC Name: [3,4,5-trihydroxy-6-[2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-6-methyl-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-4-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: CC1OC(Oc2cc(O)c3c(=O)c(OC4OC(C)C(OC5OC(CO)C(O)C(O)C5O)C(OC5OC(COC(=O)C=Cc6ccc(O)cc6)C(O)C(O)C5O)C4OC4OC(CO)C(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O
• InChI: InChI=1S/C54H66O31/c1-18-32(61)37(66)41(70)50(75-18)77-24-13-25(59)31-26(14-24)78-46(21-6-10-23(58)11-7-21)47(36(31)65)83-54-49(85-52-43(72)39(68)34(63)28(16-56)80-52)48(45(19(2)76-54)82-51-42(71)38(67)33(62)27(15-55)79-51)84-53-44(73)40(69)35(64)29(81-53)17-74-30(60)12-5-20-3-8-22(57)9-4-20/h3-14,18-19,27-29,32-35,37-45,48-59,61-64,66-73H,15-17H2,1-2H3
• InChIKey: GIFSRBNUHCUSOV-UHFFFAOYSA-N
• XLogP: -5.27
• TPSA: 492.72 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 31
• Rotatable Bonds: 17
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1211.09
LogP ≤ 5	-5.27
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-[2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-6-methyl-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-4-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [3,4,5-trihydroxy-6-[2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-6-methyl-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-4-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate (CID 162854149) is [3,4,5-trihydroxy-6-[2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-6-methyl-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-4-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [3,4,5-trihydroxy-6-[2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-6-methyl-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-4-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for [3,4,5-trihydroxy-6-[2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-6-methyl-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-4-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate is CC1OC(Oc2cc(O)c3c(=O)c(OC4OC(C)C(OC5OC(CO)C(O)C(O)C5O)C(OC5OC(COC(=O)C=Cc6ccc(O)cc6)C(O)C(O)C5O)C4OC4OC(CO)C(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O.

What is the InChIKey of [3,4,5-trihydroxy-6-[2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-6-methyl-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-4-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is GIFSRBNUHCUSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H66O31/c1-18-32(61)37(66)41(70)50(75-18)77-24-13-25(59)31-26(14-24)78-46(21-6-10-23(58)11-7-21)47(36(31)65)83-54-49(85-52-43(72)39(68)34(63)28(16-56)80-52)48(45(19(2)76-54)82-51-42(71)38(67)33(62)27(15-55)79-51)84-53-44(73)40(69)35(64)29(81-53)17-74-30(60)12-5-20-3-8-22(57)9-4-20/h3-14,18-19,27-29,32-35,37-45,48-59,61-64,66-73H,15-17H2,1-2H3.

What are the key properties of [3,4,5-trihydroxy-6-[2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-6-methyl-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-4-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

[3,4,5-trihydroxy-6-[2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-6-methyl-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-4-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 1211.09 g/mol, XLogP of -5.27, 17 rotatable bonds, 17 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-trihydroxy-6-[2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-6-methyl-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-4-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162854149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).