[3,4,5-trihydroxy-6-[4-[5-hydroxy-4-oxo-3,7-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-2-yl]phenoxy]oxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

C44H50O25 — CID 162935395

About [3,4,5-trihydroxy-6-[4-[5-hydroxy-4-oxo-3,7-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-2-yl]phenoxy]oxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

[3,4,5-trihydroxy-6-[4-[5-hydroxy-4-oxo-3,7-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-2-yl]phenoxy]oxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 162935395) has the molecular formula C44H50O25 and a molecular weight of 978.86 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-[4-[5-hydroxy-4-oxo-3,7-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-2-yl]phenoxy]oxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [3,4,5-trihydroxy-6-[4-[5-hydroxy-4-oxo-3,7-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-2-yl]phenoxy]oxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
• PubChem CID: 162935395
• Molecular Formula: C44H50O25
• Molecular Weight: 978.86 g/mol
• Exact Mass: 978.26
• IUPAC Name: [3,4,5-trihydroxy-6-[4-[5-hydroxy-4-oxo-3,7-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-2-yl]phenoxy]oxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
• SMILES: COc1cc(C=CC(=O)OCC2OC(Oc3ccc(-c4oc5cc(OC6OC(CO)C(O)C(O)C6O)cc(O)c5c(=O)c4OC4OC(CO)C(O)C(O)C4O)cc3)C(O)C(O)C2O)cc(OC)c1O
• InChI: InChI=1S/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)49)3-8-27(48)62-15-26-32(52)36(56)38(58)42(68-26)63-18-6-4-17(5-7-18)40-41(69-44-39(59)35(55)31(51)25(14-46)67-44)33(53)28-20(47)11-19(12-21(28)65-40)64-43-37(57)34(54)30(50)24(13-45)66-43/h3-12,24-26,30-32,34-39,42-47,49-52,54-59H,13-15H2,1-2H3
• InChIKey: YFXMNIHFXNWSTL-UHFFFAOYSA-N
• XLogP: -3.31
• TPSA: 393.34 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.86
LogP ≤ 5	-3.31
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	25

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-[4-[5-hydroxy-4-oxo-3,7-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-2-yl]phenoxy]oxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?

The IUPAC name of [3,4,5-trihydroxy-6-[4-[5-hydroxy-4-oxo-3,7-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-2-yl]phenoxy]oxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (CID 162935395) is [3,4,5-trihydroxy-6-[4-[5-hydroxy-4-oxo-3,7-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-2-yl]phenoxy]oxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate.

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

The canonical SMILES for [3,4,5-trihydroxy-6-[4-[5-hydroxy-4-oxo-3,7-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-2-yl]phenoxy]oxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)OCC2OC(Oc3ccc(-c4oc5cc(OC6OC(CO)C(O)C(O)C6O)cc(O)c5c(=O)c4OC4OC(CO)C(O)C(O)C4O)cc3)C(O)C(O)C2O)cc(OC)c1O.

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

The InChIKey is YFXMNIHFXNWSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)49)3-8-27(48)62-15-26-32(52)36(56)38(58)42(68-26)63-18-6-4-17(5-7-18)40-41(69-44-39(59)35(55)31(51)25(14-46)67-44)33(53)28-20(47)11-19(12-21(28)65-40)64-43-37(57)34(54)30(50)24(13-45)66-43/h3-12,24-26,30-32,34-39,42-47,49-52,54-59H,13-15H2,1-2H3.

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

[3,4,5-trihydroxy-6-[4-[5-hydroxy-4-oxo-3,7-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-2-yl]phenoxy]oxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 978.86 g/mol, XLogP of -3.31, 15 rotatable bonds, 13 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-trihydroxy-6-[4-[5-hydroxy-4-oxo-3,7-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-2-yl]phenoxy]oxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 162935395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).