[(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate

C23H24O8 — CID 118729333

IUPAC[(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate
SMILESCC(=O)c1ccc(O[C@@H]2O[C@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C23H24O8/c1-14(24)16-8-10-17(11-9-16)30-23-22(28)21(27)20(26)18(31-23)13-29-19(25)12-7-15-5-3-2-4-6-15/h2-12,18,20-23,26-28H,13H2,1H3/b12-7+/t18-,20-,21+,22-,23-/m1/s1
InChIKeyUGMWZVKJODABEQ-CEQHXKCWSA-N
MW428.44 g/mol
LogP1.33
Rot. Bonds7

About [(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate

[(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate (PubChem CID 118729333) has the molecular formula C23H24O8 and a molecular weight of 428.44 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate
PubChem CID118729333
Molecular FormulaC23H24O8
Molecular Weight428.44 g/mol
Exact Mass428.15
IUPAC Name[(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate
SMILESCC(=O)c1ccc(O[C@@H]2O[C@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C23H24O8/c1-14(24)16-8-10-17(11-9-16)30-23-22(28)21(27)20(26)18(31-23)13-29-19(25)12-7-15-5-3-2-4-6-15/h2-12,18,20-23,26-28H,13H2,1H3/b12-7+/t18-,20-,21+,22-,23-/m1/s1
InChIKeyUGMWZVKJODABEQ-CEQHXKCWSA-N
XLogP1.33
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 51.33
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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Related Compounds

[(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 118729336
[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 163071064
(E)-3-phenyl-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
CID 23144947
[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(3-methyl-4-oxopyran-2-yl)oxyoxan-2-yl]methyl 3-phenylprop-2-enoate
CID 163025493
[(2R,3S,4S,5R,6S)-6-(3,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 5321781
[(2R,3S,4S,5R,6S)-6-(4-acetyl-3-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 102399258
1-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 91496230
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-3-methoxyphenoxy)oxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162846041
[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-[3-hydroxy-4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
CID 162972665
(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 162892461
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 162892462
[(2S,3R,4R,5S,6S)-6-[(2S,3R,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 154831931

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate (CID 118729333) is [(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate is CC(=O)c1ccc(O[C@@H]2O[C@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of [(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate?
The InChIKey is UGMWZVKJODABEQ-CEQHXKCWSA-N. The full InChI is InChI=1S/C23H24O8/c1-14(24)16-8-10-17(11-9-16)30-23-22(28)21(27)20(26)18(31-23)13-29-19(25)12-7-15-5-3-2-4-6-15/h2-12,18,20-23,26-28H,13H2,1H3/b12-7+/t18-,20-,21+,22-,23-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate?
[(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate has a molecular weight of 428.44 g/mol, XLogP of 1.33, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 118729333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).