[(2R,3S,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

C45H52O23 — CID 11968390

About [(2R,3S,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

[(2R,3S,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 11968390) has the molecular formula C45H52O23 and a molecular weight of 960.89 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
• PubChem CID: 11968390
• Molecular Formula: C45H52O23
• Molecular Weight: 960.89 g/mol
• Exact Mass: 960.29
• IUPAC Name: [(2R,3S,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
• SMILES: COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](OC(=O)/C=C/c4cc(OC)c(O)c(OC)c4)[C@@H]3OC(=O)/C=C/c3cc(OC)c(O)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O
• InChI: InChI=1S/C45H52O23/c1-57-25-13-22(14-26(58-2)36(25)51)7-10-33(48)63-20-32-39(54)40(55)41(56)44(64-32)68-45(21-47)43(66-35(50)12-9-24-17-29(61-5)38(53)30(18-24)62-6)42(31(19-46)67-45)65-34(49)11-8-23-15-27(59-3)37(52)28(16-23)60-4/h7-18,31-32,39-44,46-47,51-56H,19-21H2,1-6H3/b10-7+,11-8+,12-9+/t31-,32-,39-,40+,41-,42-,43+,44-,45+/m1/s1
• InChIKey: PDIAXHCFRUNKBX-RWMGKXFKSA-N
• XLogP: 0.57
• TPSA: 323.81 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.89
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?

The IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (CID 11968390) is [(2R,3S,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](OC(=O)/C=C/c4cc(OC)c(O)c(OC)c4)[C@@H]3OC(=O)/C=C/c3cc(OC)c(O)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O.

What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?

The InChIKey is PDIAXHCFRUNKBX-RWMGKXFKSA-N. The full InChI is InChI=1S/C45H52O23/c1-57-25-13-22(14-26(58-2)36(25)51)7-10-33(48)63-20-32-39(54)40(55)41(56)44(64-32)68-45(21-47)43(66-35(50)12-9-24-17-29(61-5)38(53)30(18-24)62-6)42(31(19-46)67-45)65-34(49)11-8-23-15-27(59-3)37(52)28(16-23)60-4/h7-18,31-32,39-44,46-47,51-56H,19-21H2,1-6H3/b10-7+,11-8+,12-9+/t31-,32-,39-,40+,41-,42-,43+,44-,45+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?

[(2R,3S,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 960.89 g/mol, XLogP of 0.57, 20 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 11968390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).