[(2R,3R,4R,5R,6R)-4-acetyloxy-2,5-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

C17H20O8 — CID 22524158

IUPAC[(2R,3R,4R,5R,6R)-4-acetyloxy-2,5-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESCC(=O)O[C@@H]1[C@H](O)[C@@H](C)O[C@@H](O)[C@@H]1OC(=O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C17H20O8/c1-9-14(21)15(24-10(2)18)16(17(22)23-9)25-13(20)8-5-11-3-6-12(19)7-4-11/h3-9,14-17,19,21-22H,1-2H3/b8-5+/t9-,14-,15-,16-,17-/m1/s1
InChIKeyOKXFATZWVGIXEE-JGMRGPJXSA-N
MW352.34 g/mol
LogP0.35
Rot. Bonds4

About [(2R,3R,4R,5R,6R)-4-acetyloxy-2,5-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

[(2R,3R,4R,5R,6R)-4-acetyloxy-2,5-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 22524158) has the molecular formula C17H20O8 and a molecular weight of 352.34 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-4-acetyloxy-2,5-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6R)-4-acetyloxy-2,5-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID22524158
Molecular FormulaC17H20O8
Molecular Weight352.34 g/mol
Exact Mass352.12
IUPAC Name[(2R,3R,4R,5R,6R)-4-acetyloxy-2,5-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESCC(=O)O[C@@H]1[C@H](O)[C@@H](C)O[C@@H](O)[C@@H]1OC(=O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C17H20O8/c1-9-14(21)15(24-10(2)18)16(17(22)23-9)25-13(20)8-5-11-3-6-12(19)7-4-11/h3-9,14-17,19,21-22H,1-2H3/b8-5+/t9-,14-,15-,16-,17-/m1/s1
InChIKeyOKXFATZWVGIXEE-JGMRGPJXSA-N
XLogP0.35
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-4-acetyloxy-2,5-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of [(2R,3R,4R,5R,6R)-4-acetyloxy-2,5-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 22524158) is [(2R,3R,4R,5R,6R)-4-acetyloxy-2,5-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2R,3R,4R,5R,6R)-4-acetyloxy-2,5-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for [(2R,3R,4R,5R,6R)-4-acetyloxy-2,5-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate is CC(=O)O[C@@H]1[C@H](O)[C@@H](C)O[C@@H](O)[C@@H]1OC(=O)/C=C/c1ccc(O)cc1.
What is the InChIKey of [(2R,3R,4R,5R,6R)-4-acetyloxy-2,5-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is OKXFATZWVGIXEE-JGMRGPJXSA-N. The full InChI is InChI=1S/C17H20O8/c1-9-14(21)15(24-10(2)18)16(17(22)23-9)25-13(20)8-5-11-3-6-12(19)7-4-11/h3-9,14-17,19,21-22H,1-2H3/b8-5+/t9-,14-,15-,16-,17-/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6R)-4-acetyloxy-2,5-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?
[(2R,3R,4R,5R,6R)-4-acetyloxy-2,5-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 352.34 g/mol, XLogP of 0.35, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6R)-4-acetyloxy-2,5-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 22524158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).