[(2R)-1-(3,4-dihydroxyphenyl)-3-oxopentan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

C20H20O7 — CID 162861414

IUPAC[(2R)-1-(3,4-dihydroxyphenyl)-3-oxopentan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCCC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C20H20O7/c1-2-14(21)19(11-13-4-7-16(23)18(25)10-13)27-20(26)8-5-12-3-6-15(22)17(24)9-12/h3-10,19,22-25H,2,11H2,1H3/t19-/m1/s1
InChIKeyFIQBGWHUZCMCMX-LJQANCHMSA-N
MW372.37 g/mol
LogP2.66
Rot. Bonds7

About [(2R)-1-(3,4-dihydroxyphenyl)-3-oxopentan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

[(2R)-1-(3,4-dihydroxyphenyl)-3-oxopentan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 162861414) has the molecular formula C20H20O7 and a molecular weight of 372.37 g/mol. Its IUPAC name is [(2R)-1-(3,4-dihydroxyphenyl)-3-oxopentan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(3,4-dihydroxyphenyl)-3-oxopentan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID162861414
Molecular FormulaC20H20O7
Molecular Weight372.37 g/mol
Exact Mass372.12
IUPAC Name[(2R)-1-(3,4-dihydroxyphenyl)-3-oxopentan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCCC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C20H20O7/c1-2-14(21)19(11-13-4-7-16(23)18(25)10-13)27-20(26)8-5-12-3-6-15(22)17(24)9-12/h3-10,19,22-25H,2,11H2,1H3/t19-/m1/s1
InChIKeyFIQBGWHUZCMCMX-LJQANCHMSA-N
XLogP2.66
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 52.66
H-Bond Donors ≤ 54
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

(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoate
CID 25245604
[3-(3,4-dihydroxyphenyl)-1,1-dihydroxypropan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 54035386
(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypropanoate
CID 25244690
(2R)-2-[(E)-3-[3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethenoxy]-4-hydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
CID 162991307
(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-3-oxo-1,4-benzodioxin-6-yl]prop-2-enoyl]oxypropanoic acid
CID 163195484
(2R)-3-[4,5-dihydroxy-2-[(4-hydroxyphenyl)methyl]phenyl]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid
CID 163073537
methyl (2S)-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohex-5-enoate
CID 162865243
2-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanedioic acid
CID 132917520
(2S)-3-(2,3-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid
CID 163193962
(2S)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxypropanoic acid
CID 10815866
3-(3,4-dihydroxyphenyl)-2-[3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxy]propanoic acid
CID 75614557
pentadecan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 145371433

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,4-dihydroxyphenyl)-3-oxopentan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-(3,4-dihydroxyphenyl)-3-oxopentan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 162861414) is [(2R)-1-(3,4-dihydroxyphenyl)-3-oxopentan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-(3,4-dihydroxyphenyl)-3-oxopentan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-(3,4-dihydroxyphenyl)-3-oxopentan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is CCC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)C=Cc1ccc(O)c(O)c1.
What is the InChIKey of [(2R)-1-(3,4-dihydroxyphenyl)-3-oxopentan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is FIQBGWHUZCMCMX-LJQANCHMSA-N. The full InChI is InChI=1S/C20H20O7/c1-2-14(21)19(11-13-4-7-16(23)18(25)10-13)27-20(26)8-5-12-3-6-15(22)17(24)9-12/h3-10,19,22-25H,2,11H2,1H3/t19-/m1/s1.
What are the key properties of [(2R)-1-(3,4-dihydroxyphenyl)-3-oxopentan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?
[(2R)-1-(3,4-dihydroxyphenyl)-3-oxopentan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 372.37 g/mol, XLogP of 2.66, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3,4-dihydroxyphenyl)-3-oxopentan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162861414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).