(Z)-3-(4-methoxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid

C16H20O9 — CID 14464662

IUPAC(Z)-3-(4-methoxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid
SMILESCOc1ccc(/C=C(\O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)O)cc1
InChIInChI=1S/C16H20O9/c1-23-9-4-2-8(3-5-9)6-10(15(21)22)24-16-14(20)13(19)12(18)11(7-17)25-16/h2-6,11-14,16-20H,7H2,1H3,(H,21,22)/b10-6-/t11-,12-,13+,14-,16-/m1/s1
InChIKeyFMRJKGKNISGXHU-GPXLCODPSA-N
MW356.33 g/mol
LogP-1.06
Rot. Bonds6

About (Z)-3-(4-methoxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid

(Z)-3-(4-methoxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid (PubChem CID 14464662) has the molecular formula C16H20O9 and a molecular weight of 356.33 g/mol. Its IUPAC name is (Z)-3-(4-methoxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(4-methoxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid
PubChem CID14464662
Molecular FormulaC16H20O9
Molecular Weight356.33 g/mol
Exact Mass356.11
IUPAC Name(Z)-3-(4-methoxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid
SMILESCOc1ccc(/C=C(\O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)O)cc1
InChIInChI=1S/C16H20O9/c1-23-9-4-2-8(3-5-9)6-10(15(21)22)24-16-14(20)13(19)12(18)11(7-17)25-16/h2-6,11-14,16-20H,7H2,1H3,(H,21,22)/b10-6-/t11-,12-,13+,14-,16-/m1/s1
InChIKeyFMRJKGKNISGXHU-GPXLCODPSA-N
XLogP-1.06
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 5-1.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3-methylphenyl)-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid
CID 56959376
(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325
(3S,5S,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 90056515
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-(4-ethoxyphenyl)prop-2-enoate
CID 77395583
(E)-3-(2-nitrophenyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid
CID 66980278
(E)-1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-(6-methoxynaphthalen-2-yl)but-3-en-2-one
CID 155767460
2-methoxyethyl [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] carbonate
CID 70023537
[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 15939568
(E)-3-[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
CID 174028280
[3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 163066711
[(2S)-2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 163038754
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 42631536

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-methoxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid?
The IUPAC name of (Z)-3-(4-methoxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid (CID 14464662) is (Z)-3-(4-methoxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid.
What is the SMILES notation for (Z)-3-(4-methoxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid?
The canonical SMILES for (Z)-3-(4-methoxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid is COc1ccc(/C=C(\O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)O)cc1.
What is the InChIKey of (Z)-3-(4-methoxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid?
The InChIKey is FMRJKGKNISGXHU-GPXLCODPSA-N. The full InChI is InChI=1S/C16H20O9/c1-23-9-4-2-8(3-5-9)6-10(15(21)22)24-16-14(20)13(19)12(18)11(7-17)25-16/h2-6,11-14,16-20H,7H2,1H3,(H,21,22)/b10-6-/t11-,12-,13+,14-,16-/m1/s1.
What are the key properties of (Z)-3-(4-methoxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid?
(Z)-3-(4-methoxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid has a molecular weight of 356.33 g/mol, XLogP of -1.06, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-methoxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid is sourced from PubChem (CID 14464662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).