[2-[(2R,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C15H16O9 — CID 11493833

IUPAC[2-[(2R,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(O)c(O)c1)OCC(O)[C@H]1OC(=O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H16O9/c16-8-3-1-7(5-9(8)17)2-4-11(19)23-6-10(18)14-12(20)13(21)15(22)24-14/h1-5,10,12-14,16-18,20-21H,6H2/b4-2+/t10?,12-,13-,14-/m1/s1
InChIKeyVFAMSKXGISQMEE-ACFIDHGHSA-N
MW340.28 g/mol
LogP-1.34
Rot. Bonds5

About [2-[(2R,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

[2-[(2R,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 11493833) has the molecular formula C15H16O9 and a molecular weight of 340.28 g/mol. Its IUPAC name is [2-[(2R,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(2R,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID11493833
Molecular FormulaC15H16O9
Molecular Weight340.28 g/mol
Exact Mass340.08
IUPAC Name[2-[(2R,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(O)c(O)c1)OCC(O)[C@H]1OC(=O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H16O9/c16-8-3-1-7(5-9(8)17)2-4-11(19)23-6-10(18)14-12(20)13(21)15(22)24-14/h1-5,10,12-14,16-18,20-21H,6H2/b4-2+/t10?,12-,13-,14-/m1/s1
InChIKeyVFAMSKXGISQMEE-ACFIDHGHSA-N
XLogP-1.34
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.28
LogP ≤ 5-1.34
H-Bond Donors ≤ 55
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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Frequently Asked Questions

What is the IUPAC name of [2-[(2R,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of [2-[(2R,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 11493833) is [2-[(2R,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(2R,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[(2R,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is O=C(/C=C/c1ccc(O)c(O)c1)OCC(O)[C@H]1OC(=O)[C@H](O)[C@H]1O.
What is the InChIKey of [2-[(2R,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is VFAMSKXGISQMEE-ACFIDHGHSA-N. The full InChI is InChI=1S/C15H16O9/c16-8-3-1-7(5-9(8)17)2-4-11(19)23-6-10(18)14-12(20)13(21)15(22)24-14/h1-5,10,12-14,16-18,20-21H,6H2/b4-2+/t10?,12-,13-,14-/m1/s1.
What are the key properties of [2-[(2R,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
[2-[(2R,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 340.28 g/mol, XLogP of -1.34, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 11493833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).