[(3S,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyoxolan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C22H20O9 — CID 6476076

IUPAC[(3S,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyoxolan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1COC[C@@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C22H20O9/c23-15-5-1-13(9-17(15)25)3-7-21(27)30-19-11-29-12-20(19)31-22(28)8-4-14-2-6-16(24)18(26)10-14/h1-10,19-20,23-26H,11-12H2/b7-3+,8-4+/t19-,20-/m0/s1
InChIKeyDCYDSWFPJMYFRX-QFZCZCNSSA-N
MW428.39 g/mol
LogP2.09
Rot. Bonds6

About [(3S,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyoxolan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

[(3S,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyoxolan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 6476076) has the molecular formula C22H20O9 and a molecular weight of 428.39 g/mol. Its IUPAC name is [(3S,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyoxolan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(3S,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyoxolan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID6476076
Molecular FormulaC22H20O9
Molecular Weight428.39 g/mol
Exact Mass428.11
IUPAC Name[(3S,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyoxolan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1COC[C@@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C22H20O9/c23-15-5-1-13(9-17(15)25)3-7-21(27)30-19-11-29-12-20(19)31-22(28)8-4-14-2-6-16(24)18(26)10-14/h1-10,19-20,23-26H,11-12H2/b7-3+,8-4+/t19-,20-/m0/s1
InChIKeyDCYDSWFPJMYFRX-QFZCZCNSSA-N
XLogP2.09
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.39
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

[(3S,4R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5-oxooxolan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 6476075
[(1R,2R,3R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxycyclopentyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 53496254
[4-[(E)-3-(3-acetyl-4-methylphenyl)prop-2-enoyl]oxyoxolan-3-yl] 3-(3-acetyl-4-methylphenyl)prop-2-enoate
CID 175929555
[(2S)-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 145150642
[(3R,4S,5S,6R)-4,5,6-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 175511269
trans-(3S,5S)-3,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4-dihydroxycyclohexane-1-carboxylic acid
CID 162954739
5-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid
CID 162852427
1,3,4,5-tetrakis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]cyclohexane-1-carboxylic acid
CID 6124435
(2S,3R,4R,5R)-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2,4-dihydroxycyclohexane-1-carboxylic acid
CID 134458277
[(1R,2R,3R,5S)-2,3,5-trihydroxy-5-methylcyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 59044573
[(1R,3R,4R,5R)-1,4-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 102210472
[(1S,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 132502624

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyoxolan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of [(3S,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyoxolan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 6476076) is [(3S,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyoxolan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [(3S,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyoxolan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for [(3S,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyoxolan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1COC[C@@H]1OC(=O)/C=C/c1ccc(O)c(O)c1.
What is the InChIKey of [(3S,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyoxolan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is DCYDSWFPJMYFRX-QFZCZCNSSA-N. The full InChI is InChI=1S/C22H20O9/c23-15-5-1-13(9-17(15)25)3-7-21(27)30-19-11-29-12-20(19)31-22(28)8-4-14-2-6-16(24)18(26)10-14/h1-10,19-20,23-26H,11-12H2/b7-3+,8-4+/t19-,20-/m0/s1.
What are the key properties of [(3S,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyoxolan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
[(3S,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyoxolan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 428.39 g/mol, XLogP of 2.09, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyoxolan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 6476076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).