(E)-3-[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid

C15H18O8 — CID 174028280

IUPAC(E)-3-[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(O[C@@H]2OC(CO)[C@H](O)C(O)C2O)cc1
InChIInChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-3+/t10?,12-,13?,14?,15+/m0/s1
InChIKeyLJFYQZQUAULRDF-RKRUZROESA-N
MW326.30 g/mol
LogP-1.04
Rot. Bonds5

About (E)-3-[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid

(E)-3-[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid (PubChem CID 174028280) has the molecular formula C15H18O8 and a molecular weight of 326.30 g/mol. Its IUPAC name is (E)-3-[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
PubChem CID174028280
Molecular FormulaC15H18O8
Molecular Weight326.30 g/mol
Exact Mass326.10
IUPAC Name(E)-3-[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(O[C@@H]2OC(CO)[C@H](O)C(O)C2O)cc1
InChIInChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-3+/t10?,12-,13?,14?,15+/m0/s1
InChIKeyLJFYQZQUAULRDF-RKRUZROESA-N
XLogP-1.04
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 5-1.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-phenyl-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
CID 23144947
3-[3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
CID 163045196
(E)-3-[4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
CID 75536013
(E)-1-[2-hydroxy-4-[(2S,3R,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
CID 42607522
(E)-3-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]prop-2-enoic acid
CID 101375971
2-[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72727112
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
1-(2,4-dihydroxyphenyl)-3-[4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
CID 163071768
(E)-1-(4-bromophenyl)-3-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one;ethanol
CID 139077109
4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 51694320
acetic acid;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-iodophenoxy)oxane-3,4,5-triol
CID 175384711
3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
CID 162993473

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid (CID 174028280) is (E)-3-[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(O[C@@H]2OC(CO)[C@H](O)C(O)C2O)cc1.
What is the InChIKey of (E)-3-[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid?
The InChIKey is LJFYQZQUAULRDF-RKRUZROESA-N. The full InChI is InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-3+/t10?,12-,13?,14?,15+/m0/s1.
What are the key properties of (E)-3-[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid?
(E)-3-[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid has a molecular weight of 326.30 g/mol, XLogP of -1.04, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 174028280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).