methyl (2S)-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohex-5-enoate

C20H20O7 — CID 162865243

IUPACmethyl (2S)-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohex-5-enoate
SMILESCOC(=O)[C@H](CC(=O)C=Cc1ccc(O)c(O)c1)Cc1ccc(O)c(O)c1
InChIInChI=1S/C20H20O7/c1-27-20(26)14(8-13-4-7-17(23)19(25)10-13)11-15(21)5-2-12-3-6-16(22)18(24)9-12/h2-7,9-10,14,22-25H,8,11H2,1H3/t14-/m0/s1
InChIKeyFYOVPQGQGKGSRH-AWEZNQCLSA-N
MW372.37 g/mol
LogP2.51
Rot. Bonds7

About methyl (2S)-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohex-5-enoate

methyl (2S)-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohex-5-enoate (PubChem CID 162865243) has the molecular formula C20H20O7 and a molecular weight of 372.37 g/mol. Its IUPAC name is methyl (2S)-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohex-5-enoate.

Molecular Properties

Compound Namemethyl (2S)-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohex-5-enoate
PubChem CID162865243
Molecular FormulaC20H20O7
Molecular Weight372.37 g/mol
Exact Mass372.12
IUPAC Namemethyl (2S)-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohex-5-enoate
SMILESCOC(=O)[C@H](CC(=O)C=Cc1ccc(O)c(O)c1)Cc1ccc(O)c(O)c1
InChIInChI=1S/C20H20O7/c1-27-20(26)14(8-13-4-7-17(23)19(25)10-13)11-15(21)5-2-12-3-6-16(22)18(24)9-12/h2-7,9-10,14,22-25H,8,11H2,1H3/t14-/m0/s1
InChIKeyFYOVPQGQGKGSRH-AWEZNQCLSA-N
XLogP2.51
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 ≤ 52.51
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

methyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enethioyl]amino]propanoate
CID 135546621
methyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enylamino]propanoate
CID 75001961
[(2R)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]propyl] propanoate
CID 174474730
[(2R)-1-(3,4-dihydroxyphenyl)-3-oxopentan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162861414
propyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propanoate
CID 10287541
propyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]propanoate
CID 72644303
propan-2-yl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enethioylamino]propanoate
CID 136623093
[3-(3,4-dihydroxyphenyl)-1,1-dihydroxypropan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 54035386
(E)-1-(3,4-dihydroxyphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-1-en-3-one
CID 71681706
(2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-methylamino]propanamide
CID 10215751
methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303
(1E,6E)-1-(3,4-dihydroxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 118722821

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohex-5-enoate?
The IUPAC name of methyl (2S)-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohex-5-enoate (CID 162865243) is methyl (2S)-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohex-5-enoate.
What is the SMILES notation for methyl (2S)-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohex-5-enoate?
The canonical SMILES for methyl (2S)-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohex-5-enoate is COC(=O)[C@H](CC(=O)C=Cc1ccc(O)c(O)c1)Cc1ccc(O)c(O)c1.
What is the InChIKey of methyl (2S)-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohex-5-enoate?
The InChIKey is FYOVPQGQGKGSRH-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20O7/c1-27-20(26)14(8-13-4-7-17(23)19(25)10-13)11-15(21)5-2-12-3-6-16(22)18(24)9-12/h2-7,9-10,14,22-25H,8,11H2,1H3/t14-/m0/s1.
What are the key properties of methyl (2S)-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohex-5-enoate?
methyl (2S)-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohex-5-enoate has a molecular weight of 372.37 g/mol, XLogP of 2.51, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohex-5-enoate is sourced from PubChem (CID 162865243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).