(4S,5E,6S)-5-ethylidene-4-[2-[2-(3-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid

C24H30O12 — CID 163255421

IUPAC(4S,5E,6S)-5-ethylidene-4-[2-[2-(3-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid
SMILESC/C=C1/[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C(C(=O)O)[C@H]1CC(=O)OCCc1cccc(O)c1
InChIInChI=1S/C24H30O12/c1-2-14-15(9-18(27)33-7-6-12-4-3-5-13(26)8-12)16(22(31)32)11-34-23(14)36-24-21(30)20(29)19(28)17(10-25)35-24/h2-5,8,11,15,17,19-21,23-26,28-30H,6-7,9-10H2,1H3,(H,31,32)/b14-2+/t15-,17-,19-,20+,21-,23-,24+/m0/s1
InChIKeySTZASNMDDSDBTG-CYYSFTGLSA-N
MW510.49 g/mol
LogP-0.43
Rot. Bonds9

About (4S,5E,6S)-5-ethylidene-4-[2-[2-(3-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid

(4S,5E,6S)-5-ethylidene-4-[2-[2-(3-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid (PubChem CID 163255421) has the molecular formula C24H30O12 and a molecular weight of 510.49 g/mol. Its IUPAC name is (4S,5E,6S)-5-ethylidene-4-[2-[2-(3-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid.

Molecular Properties

Compound Name(4S,5E,6S)-5-ethylidene-4-[2-[2-(3-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid
PubChem CID163255421
Molecular FormulaC24H30O12
Molecular Weight510.49 g/mol
Exact Mass510.17
IUPAC Name(4S,5E,6S)-5-ethylidene-4-[2-[2-(3-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid
SMILESC/C=C1/[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C(C(=O)O)[C@H]1CC(=O)OCCc1cccc(O)c1
InChIInChI=1S/C24H30O12/c1-2-14-15(9-18(27)33-7-6-12-4-3-5-13(26)8-12)16(22(31)32)11-34-23(14)36-24-21(30)20(29)19(28)17(10-25)35-24/h2-5,8,11,15,17,19-21,23-26,28-30H,6-7,9-10H2,1H3,(H,31,32)/b14-2+/t15-,17-,19-,20+,21-,23-,24+/m0/s1
InChIKeySTZASNMDDSDBTG-CYYSFTGLSA-N
XLogP-0.43
TPSA192.44 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500510.49
LogP ≤ 5-0.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4S,5E,6S)-5-ethylidene-4-[2-[2-(3-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid with MolForge

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Related Compounds

5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid
CID 74191802
2-(4-hydroxyphenyl)ethyl (4S,6S)-5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
CID 162950772
2-(3,4-dihydroxyphenyl)ethyl (4R,6R)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
CID 171319346
methyl (4S,6S)-5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
CID 162947193
methyl (4R,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
CID 162939701
methyl (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
CID 5281544
(5Z)-4-(carboxymethyl)-5-ethylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid
CID 157010078
(4S,5Z,6R)-4-(carboxymethyl)-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid
CID 166639564
methyl (4S,5E,6S)-5-ethylidene-6-[(2S,3R,4S,5S,6R)-6-[[2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate
CID 10772084
2-(4-hydroxyphenyl)ethyl (4R,6R)-5-ethylidene-4-[2-oxo-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-6-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
CID 162948768
methyl (4S,5E,6S)-6-[(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-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-4H-pyran-3-carboxylate
CID 102031346
2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
CID 162910648

Frequently Asked Questions

What is the IUPAC name of (4S,5E,6S)-5-ethylidene-4-[2-[2-(3-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid?
The IUPAC name of (4S,5E,6S)-5-ethylidene-4-[2-[2-(3-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid (CID 163255421) is (4S,5E,6S)-5-ethylidene-4-[2-[2-(3-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid.
What is the SMILES notation for (4S,5E,6S)-5-ethylidene-4-[2-[2-(3-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid?
The canonical SMILES for (4S,5E,6S)-5-ethylidene-4-[2-[2-(3-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid is C/C=C1/[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C(C(=O)O)[C@H]1CC(=O)OCCc1cccc(O)c1.
What is the InChIKey of (4S,5E,6S)-5-ethylidene-4-[2-[2-(3-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid?
The InChIKey is STZASNMDDSDBTG-CYYSFTGLSA-N. The full InChI is InChI=1S/C24H30O12/c1-2-14-15(9-18(27)33-7-6-12-4-3-5-13(26)8-12)16(22(31)32)11-34-23(14)36-24-21(30)20(29)19(28)17(10-25)35-24/h2-5,8,11,15,17,19-21,23-26,28-30H,6-7,9-10H2,1H3,(H,31,32)/b14-2+/t15-,17-,19-,20+,21-,23-,24+/m0/s1.
What are the key properties of (4S,5E,6S)-5-ethylidene-4-[2-[2-(3-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid?
(4S,5E,6S)-5-ethylidene-4-[2-[2-(3-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid has a molecular weight of 510.49 g/mol, XLogP of -0.43, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5E,6S)-5-ethylidene-4-[2-[2-(3-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid is sourced from PubChem (CID 163255421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).