[(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C37H50O20 — CID 162842848

About [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 162842848) has the molecular formula C37H50O20 and a molecular weight of 814.79 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• PubChem CID: 162842848
• Molecular Formula: C37H50O20
• Molecular Weight: 814.79 g/mol
• Exact Mass: 814.29
• IUPAC Name: [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES: COc1cc(C=CC(=O)O[C@H]2[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](OCCc3ccc(O)c(OC)c3)O[C@@H]2CO)ccc1O
• InChI: InChI=1S/C37H50O20/c1-16-26(43)29(46)34(57-36-30(47)28(45)27(44)23(14-38)53-36)37(52-16)56-33-31(48)35(51-11-10-18-5-8-20(41)22(13-18)50-3)54-24(15-39)32(33)55-25(42)9-6-17-4-7-19(40)21(12-17)49-2/h4-9,12-13,16,23-24,26-41,43-48H,10-11,14-15H2,1-3H3/t16-,23+,24+,26-,27+,28-,29+,30+,31+,32+,33+,34+,35+,36-,37-/m0/s1
• InChIKey: HHYPJHIDSAPPCM-ITYNRLOVSA-N
• XLogP: -2.59
• TPSA: 302.44 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.79
LogP ≤ 5	-2.59
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The IUPAC name of [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 162842848) is [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)O[C@H]2[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](OCCc3ccc(O)c(OC)c3)O[C@@H]2CO)ccc1O.

What is the InChIKey of [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The InChIKey is HHYPJHIDSAPPCM-ITYNRLOVSA-N. The full InChI is InChI=1S/C37H50O20/c1-16-26(43)29(46)34(57-36-30(47)28(45)27(44)23(14-38)53-36)37(52-16)56-33-31(48)35(51-11-10-18-5-8-20(41)22(13-18)50-3)54-24(15-39)32(33)55-25(42)9-6-17-4-7-19(40)21(12-17)49-2/h4-9,12-13,16,23-24,26-41,43-48H,10-11,14-15H2,1-3H3/t16-,23+,24+,26-,27+,28-,29+,30+,31+,32+,33+,34+,35+,36-,37-/m0/s1.

What are the key properties of [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

[(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 814.79 g/mol, XLogP of -2.59, 15 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 162842848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).