(E,2R)-2-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3-oxopent-4-enoic acid

C14H16O8 — CID 154732301

IUPAC(E,2R)-2-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3-oxopent-4-enoic acid
SMILESCOc1cc(/C=C/C(=O)[C@@](O)(C(=O)O)[C@H](O)CO)ccc1O
InChIInChI=1S/C14H16O8/c1-22-10-6-8(2-4-9(10)16)3-5-11(17)14(21,13(19)20)12(18)7-15/h2-6,12,15-16,18,21H,7H2,1H3,(H,19,20)/b5-3+/t12-,14+/m1/s1
InChIKeyQQENQWUEGFWBOM-ZPSXMKBBSA-N
MW312.27 g/mol
LogP-0.85
Rot. Bonds7

About (E,2R)-2-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3-oxopent-4-enoic acid

(E,2R)-2-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3-oxopent-4-enoic acid (PubChem CID 154732301) has the molecular formula C14H16O8 and a molecular weight of 312.27 g/mol. Its IUPAC name is (E,2R)-2-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3-oxopent-4-enoic acid.

Molecular Properties

Compound Name(E,2R)-2-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3-oxopent-4-enoic acid
PubChem CID154732301
Molecular FormulaC14H16O8
Molecular Weight312.27 g/mol
Exact Mass312.08
IUPAC Name(E,2R)-2-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3-oxopent-4-enoic acid
SMILESCOc1cc(/C=C/C(=O)[C@@](O)(C(=O)O)[C@H](O)CO)ccc1O
InChIInChI=1S/C14H16O8/c1-22-10-6-8(2-4-9(10)16)3-5-11(17)14(21,13(19)20)12(18)7-15/h2-6,12,15-16,18,21H,7H2,1H3,(H,19,20)/b5-3+/t12-,14+/m1/s1
InChIKeyQQENQWUEGFWBOM-ZPSXMKBBSA-N
XLogP-0.85
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 5-0.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(1,2-dihydroxyethyl)-4-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 163189735
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylhepta-1,6-diene-3,5-dione
CID 22402054
(E)-7-(4-hydroxy-3-methoxyphenyl)-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-methyl-5-oxohept-6-enal
CID 126747979
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-3-oxopent-4-enal
CID 174593371
trisodium;hydride;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 174973622
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
(E)-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-4-oxo-2-phenylhex-5-enoic acid
CID 170458678
(E)-5,6,7,8-tetrahydroxy-1-(4-hydroxy-3-methoxyphenyl)oct-1-ene-3,4-dione
CID 22482502
4-hydroxy-3-methoxybenzaldehyde;propane-1,2,3-triol
CID 138752381

Frequently Asked Questions

What is the IUPAC name of (E,2R)-2-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3-oxopent-4-enoic acid?
The IUPAC name of (E,2R)-2-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3-oxopent-4-enoic acid (CID 154732301) is (E,2R)-2-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3-oxopent-4-enoic acid.
What is the SMILES notation for (E,2R)-2-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3-oxopent-4-enoic acid?
The canonical SMILES for (E,2R)-2-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3-oxopent-4-enoic acid is COc1cc(/C=C/C(=O)[C@@](O)(C(=O)O)[C@H](O)CO)ccc1O.
What is the InChIKey of (E,2R)-2-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3-oxopent-4-enoic acid?
The InChIKey is QQENQWUEGFWBOM-ZPSXMKBBSA-N. The full InChI is InChI=1S/C14H16O8/c1-22-10-6-8(2-4-9(10)16)3-5-11(17)14(21,13(19)20)12(18)7-15/h2-6,12,15-16,18,21H,7H2,1H3,(H,19,20)/b5-3+/t12-,14+/m1/s1.
What are the key properties of (E,2R)-2-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3-oxopent-4-enoic acid?
(E,2R)-2-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3-oxopent-4-enoic acid has a molecular weight of 312.27 g/mol, XLogP of -0.85, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-2-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3-oxopent-4-enoic acid is sourced from PubChem (CID 154732301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).