[(2R,3R,4S,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

C36H44O20 — CID 162865274

About [(2R,3R,4S,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

[(2R,3R,4S,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 162865274) has the molecular formula C36H44O20 and a molecular weight of 796.73 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
• PubChem CID: 162865274
• Molecular Formula: C36H44O20
• Molecular Weight: 796.73 g/mol
• Exact Mass: 796.24
• IUPAC Name: [(2R,3R,4S,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
• SMILES: COc1cc(C=CC(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)C=Cc3cc(OC)c(O)c(OC)c3)[C@H](O)[C@@H](OC(C)=O)[C@@H]2O)cc(OC)c1O
• InChI: InChI=1S/C36H44O20/c1-17(39)52-33-30(44)25(15-51-26(40)8-6-18-10-20(47-2)28(42)21(11-18)48-3)53-35(32(33)46)56-36(16-38)34(31(45)24(14-37)55-36)54-27(41)9-7-19-12-22(49-4)29(43)23(13-19)50-5/h6-13,24-25,30-35,37-38,42-46H,14-16H2,1-5H3/t24-,25-,30-,31-,32-,33+,34+,35-,36+/m1/s1
• InChIKey: ZQTCCKBIIGONCD-GZOYEAPTSA-N
• XLogP: -0.85
• TPSA: 285.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.73
LogP ≤ 5	-0.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

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,3R,4S,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (CID 162865274) is [(2R,3R,4S,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)C=Cc3cc(OC)c(O)c(OC)c3)[C@H](O)[C@@H](OC(C)=O)[C@@H]2O)cc(OC)c1O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?

The InChIKey is ZQTCCKBIIGONCD-GZOYEAPTSA-N. The full InChI is InChI=1S/C36H44O20/c1-17(39)52-33-30(44)25(15-51-26(40)8-6-18-10-20(47-2)28(42)21(11-18)48-3)53-35(32(33)46)56-36(16-38)34(31(45)24(14-37)55-36)54-27(41)9-7-19-12-22(49-4)29(43)23(13-19)50-5/h6-13,24-25,30-35,37-38,42-46H,14-16H2,1-5H3/t24-,25-,30-,31-,32-,33+,34+,35-,36+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?

[(2R,3R,4S,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 796.73 g/mol, XLogP of -0.85, 16 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 162865274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).