(E)-3-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-hydroxyphenyl]prop-2-enoic acid

C16H20O8 — CID 122463176

IUPAC(E)-3-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-hydroxyphenyl]prop-2-enoic acid
SMILESCC1C(O)C(CO)OC(Oc2ccc(/C=C/C(=O)O)cc2O)C1O
InChIInChI=1S/C16H20O8/c1-8-14(21)12(7-17)24-16(15(8)22)23-11-4-2-9(6-10(11)18)3-5-13(19)20/h2-6,8,12,14-18,21-22H,7H2,1H3,(H,19,20)/b5-3+
InChIKeyTWZAPJWXCUQZLC-HWKANZROSA-N
MW340.33 g/mol
LogP-0.06
Rot. Bonds5

About (E)-3-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-hydroxyphenyl]prop-2-enoic acid

(E)-3-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-hydroxyphenyl]prop-2-enoic acid (PubChem CID 122463176) has the molecular formula C16H20O8 and a molecular weight of 340.33 g/mol. Its IUPAC name is (E)-3-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-hydroxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-hydroxyphenyl]prop-2-enoic acid
PubChem CID122463176
Molecular FormulaC16H20O8
Molecular Weight340.33 g/mol
Exact Mass340.12
IUPAC Name(E)-3-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-hydroxyphenyl]prop-2-enoic acid
SMILESCC1C(O)C(CO)OC(Oc2ccc(/C=C/C(=O)O)cc2O)C1O
InChIInChI=1S/C16H20O8/c1-8-14(21)12(7-17)24-16(15(8)22)23-11-4-2-9(6-10(11)18)3-5-13(19)20/h2-6,8,12,14-18,21-22H,7H2,1H3,(H,19,20)/b5-3+
InChIKeyTWZAPJWXCUQZLC-HWKANZROSA-N
XLogP-0.06
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 5-0.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1E,6E)-1-[4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-methylphenyl]-7-(4-hydroxy-3-methylphenyl)hepta-1,6-diene-3,5-dione
CID 165077172
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
(3S,6S)-6-[4-[(E)-2-carboxyethenyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 131700414
4-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]but-3-en-2-one
CID 162952071
[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162983717
[3,4,5-trihydroxy-6-[3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxy]oxan-2-yl]methyl 3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
CID 163009987
(E)-3-[3-hydroxy-4-[3-hydroxy-5-(hydroxymethyl)-4-nitrosooxolan-2-yl]oxyphenyl]-1-phenylprop-2-en-1-one
CID 142236837
(1E,6E)-1-[4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methylphenyl]-7-[3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]hepta-1,6-diene-3,5-dione;(1E,6E)-1-[4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-methylphenyl]-7-[4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-methylphenyl]hepta-1,6-diene-3,5-dione;(1E,6E)-1-[4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-methylphenyl]-7-[3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]hepta-1,6-diene-3,5-dione
CID 158049105
(E)-3-[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
CID 174028280
(1E,6E)-1-[4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 142940094
(E)-1-[2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 10983454

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-hydroxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-hydroxyphenyl]prop-2-enoic acid (CID 122463176) is (E)-3-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-hydroxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-hydroxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-hydroxyphenyl]prop-2-enoic acid is CC1C(O)C(CO)OC(Oc2ccc(/C=C/C(=O)O)cc2O)C1O.
What is the InChIKey of (E)-3-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-hydroxyphenyl]prop-2-enoic acid?
The InChIKey is TWZAPJWXCUQZLC-HWKANZROSA-N. The full InChI is InChI=1S/C16H20O8/c1-8-14(21)12(7-17)24-16(15(8)22)23-11-4-2-9(6-10(11)18)3-5-13(19)20/h2-6,8,12,14-18,21-22H,7H2,1H3,(H,19,20)/b5-3+.
What are the key properties of (E)-3-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-hydroxyphenyl]prop-2-enoic acid?
(E)-3-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-hydroxyphenyl]prop-2-enoic acid has a molecular weight of 340.33 g/mol, XLogP of -0.06, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-hydroxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 122463176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).