[(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C16H20O9 — CID 25245871

IUPAC[(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)ccc1O
InChIInChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-15-14(21)13(20)11(7-17)24-16(15)22/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16?/m1/s1
InChIKeyADHNTNYEJYJUCU-ZSJFXSENSA-N
MW356.33 g/mol
LogP-1.24
Rot. Bonds5

About [(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 25245871) has the molecular formula C16H20O9 and a molecular weight of 356.33 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID25245871
Molecular FormulaC16H20O9
Molecular Weight356.33 g/mol
Exact Mass356.11
IUPAC Name[(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)ccc1O
InChIInChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-15-14(21)13(20)11(7-17)24-16(15)22/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16?/m1/s1
InChIKeyADHNTNYEJYJUCU-ZSJFXSENSA-N
XLogP-1.24
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 5-1.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4S,5R,6R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid
CID 171125928
[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 163185231
[4-hydroxy-5-(hydroxymethyl)-2-(2,3,5-trihydroxyoxan-4-yl)oxyoxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 85252222
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 132533079
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide
CID 175751468
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 132533080
[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 57337917
(1E,6E)-1-[4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 142940094
[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-(4-nitrophenoxy)oxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 91059681
[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 127243311
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[7-methoxy-5-methyl-4-oxo-2-(2-oxopropyl)chromen-8-yl]oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 163002298
[(2R,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 131636624

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 25245871) is [(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)ccc1O.
What is the InChIKey of [(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is ADHNTNYEJYJUCU-ZSJFXSENSA-N. The full InChI is InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-15-14(21)13(20)11(7-17)24-16(15)22/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16?/m1/s1.
What are the key properties of [(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
[(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 356.33 g/mol, XLogP of -1.24, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 25245871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).