[(3R,4S)-4-hydroxy-4-methyl-5-oxooxolan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C14H14O7 — CID 162870585

IUPAC[(3R,4S)-4-hydroxy-4-methyl-5-oxooxolan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESC[C@@]1(O)C(=O)OC[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C14H14O7/c1-14(19)11(7-20-13(14)18)21-12(17)5-3-8-2-4-9(15)10(16)6-8/h2-6,11,15-16,19H,7H2,1H3/b5-3+/t11-,14+/m1/s1
InChIKeyOPURFTKJCNDEDB-HTDMEAKDSA-N
MW294.26 g/mol
LogP0.33
Rot. Bonds3

About [(3R,4S)-4-hydroxy-4-methyl-5-oxooxolan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

[(3R,4S)-4-hydroxy-4-methyl-5-oxooxolan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 162870585) has the molecular formula C14H14O7 and a molecular weight of 294.26 g/mol. Its IUPAC name is [(3R,4S)-4-hydroxy-4-methyl-5-oxooxolan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(3R,4S)-4-hydroxy-4-methyl-5-oxooxolan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID162870585
Molecular FormulaC14H14O7
Molecular Weight294.26 g/mol
Exact Mass294.07
IUPAC Name[(3R,4S)-4-hydroxy-4-methyl-5-oxooxolan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESC[C@@]1(O)C(=O)OC[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C14H14O7/c1-14(19)11(7-20-13(14)18)21-12(17)5-3-8-2-4-9(15)10(16)6-8/h2-6,11,15-16,19H,7H2,1H3/b5-3+/t11-,14+/m1/s1
InChIKeyOPURFTKJCNDEDB-HTDMEAKDSA-N
XLogP0.33
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

(4-hydroxy-4-methyl-5-oxooxolan-3-yl) 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 85405748
[(3S,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyoxolan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 6476076
[(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,5S)-2,3,5-trihydroxy-5-methylcyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 59044573
[(1R,3R,4R,5R)-1,3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 132820707
[(5S,7R,8R,9R)-8,9-dihydroxy-2,2-dimethyl-4-oxo-1,3-dioxaspiro[4.5]decan-7-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 25131174
(1S,3S,4R,5R)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3,4-trihydroxy-3-methylcyclohexane-1-carboxylic acid
CID 149016762
[(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
[(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
3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,2,2-trihydroxycyclohexane-1-carboxylic acid
CID 68828131
[(3R,4S,5S,6R)-4,5,6-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 175511269
[(1R,2R,3R,5R)-5-acetyl-2,3,5-trihydroxycyclohexyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162808063

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-hydroxy-4-methyl-5-oxooxolan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of [(3R,4S)-4-hydroxy-4-methyl-5-oxooxolan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 162870585) is [(3R,4S)-4-hydroxy-4-methyl-5-oxooxolan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [(3R,4S)-4-hydroxy-4-methyl-5-oxooxolan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for [(3R,4S)-4-hydroxy-4-methyl-5-oxooxolan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is C[C@@]1(O)C(=O)OC[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1.
What is the InChIKey of [(3R,4S)-4-hydroxy-4-methyl-5-oxooxolan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is OPURFTKJCNDEDB-HTDMEAKDSA-N. The full InChI is InChI=1S/C14H14O7/c1-14(19)11(7-20-13(14)18)21-12(17)5-3-8-2-4-9(15)10(16)6-8/h2-6,11,15-16,19H,7H2,1H3/b5-3+/t11-,14+/m1/s1.
What are the key properties of [(3R,4S)-4-hydroxy-4-methyl-5-oxooxolan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
[(3R,4S)-4-hydroxy-4-methyl-5-oxooxolan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 294.26 g/mol, XLogP of 0.33, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-hydroxy-4-methyl-5-oxooxolan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162870585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).