[(2R,3R,4S,5R,6R)-3,5,6-trihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C21H28O13 — CID 163190633

About [(2R,3R,4S,5R,6R)-3,5,6-trihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

[(2R,3R,4S,5R,6R)-3,5,6-trihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 163190633) has the molecular formula C21H28O13 and a molecular weight of 488.44 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,5,6-trihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,5,6-trihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 163190633
• Molecular Formula: C21H28O13
• Molecular Weight: 488.44 g/mol
• Exact Mass: 488.15
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,5,6-trihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](COC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C21H28O13/c1-8-14(25)16(27)17(28)21(32-8)34-19-15(26)12(33-20(30)18(19)29)7-31-13(24)5-3-9-2-4-10(22)11(23)6-9/h2-6,8,12,14-23,25-30H,7H2,1H3/b5-3+/t8-,12+,14-,15+,16+,17+,18+,19-,20+,21-/m0/s1
• InChIKey: WEJJDCGEHJMOFN-NZYRGXOCSA-N
• XLogP: -2.69
• TPSA: 215.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	488.44
LogP ≤ 5	-2.69
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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)-3,5,6-trihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,5,6-trihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 163190633) is [(2R,3R,4S,5R,6R)-3,5,6-trihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,5,6-trihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,5,6-trihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](COC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,5,6-trihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The InChIKey is WEJJDCGEHJMOFN-NZYRGXOCSA-N. The full InChI is InChI=1S/C21H28O13/c1-8-14(25)16(27)17(28)21(32-8)34-19-15(26)12(33-20(30)18(19)29)7-31-13(24)5-3-9-2-4-10(22)11(23)6-9/h2-6,8,12,14-23,25-30H,7H2,1H3/b5-3+/t8-,12+,14-,15+,16+,17+,18+,19-,20+,21-/m0/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,5,6-trihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

[(2R,3R,4S,5R,6R)-3,5,6-trihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 488.44 g/mol, XLogP of -2.69, 6 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,5,6-trihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 163190633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).