(2S,3S,4S,5R)-6-[2-[(E)-3-(2,2-dimethylpropanoyloxy)prop-1-enyl]-5-ethylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C22H30O9 — CID 159840634

IUPAC(2S,3S,4S,5R)-6-[2-[(E)-3-(2,2-dimethylpropanoyloxy)prop-1-enyl]-5-ethylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCc1ccc(/C=C/COC(=O)C(C)(C)C)c(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C22H30O9/c1-5-12-8-9-13(7-6-10-29-21(28)22(2,3)4)14(11-12)30-20-17(25)15(23)16(24)18(31-20)19(26)27/h6-9,11,15-18,20,23-25H,5,10H2,1-4H3,(H,26,27)/b7-6+/t15-,16-,17+,18-,20?/m0/s1
InChIKeyVNUWYYUIXYBXSV-ZWCDJDIESA-N
MW438.47 g/mol
LogP1.12
Rot. Bonds7

About (2S,3S,4S,5R)-6-[2-[(E)-3-(2,2-dimethylpropanoyloxy)prop-1-enyl]-5-ethylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R)-6-[2-[(E)-3-(2,2-dimethylpropanoyloxy)prop-1-enyl]-5-ethylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 159840634) has the molecular formula C22H30O9 and a molecular weight of 438.47 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-[2-[(E)-3-(2,2-dimethylpropanoyloxy)prop-1-enyl]-5-ethylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-6-[2-[(E)-3-(2,2-dimethylpropanoyloxy)prop-1-enyl]-5-ethylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID159840634
Molecular FormulaC22H30O9
Molecular Weight438.47 g/mol
Exact Mass438.19
IUPAC Name(2S,3S,4S,5R)-6-[2-[(E)-3-(2,2-dimethylpropanoyloxy)prop-1-enyl]-5-ethylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCc1ccc(/C=C/COC(=O)C(C)(C)C)c(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C22H30O9/c1-5-12-8-9-13(7-6-10-29-21(28)22(2,3)4)14(11-12)30-20-17(25)15(23)16(24)18(31-20)19(26)27/h6-9,11,15-18,20,23-25H,5,10H2,1-4H3,(H,26,27)/b7-6+/t15-,16-,17+,18-,20?/m0/s1
InChIKeyVNUWYYUIXYBXSV-ZWCDJDIESA-N
XLogP1.12
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,3S,4S,5R)-6-[2-[(E)-3-(2,2-dimethylpropanoyloxy)prop-1-enyl]-5-ethylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4S,5R,6S)-6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 172602441
6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 131831705
(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylbutanoyloxymethyl)-2-(2,2-dimethylpropanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 126512015
(2R,3R,4R,5S,6R)-6-[5-[(2S,3R)-4-(3-ethyl-4-hydroxyphenyl)-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 78318365
(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(2,2-dimethylpropyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 157307076
6-[2-(tert-butylamino)-4-(2,2-dimethylpropanoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;[4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[3-(tert-butylamino)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate
CID 159705126
(2S,3S,4S,5R,6S)-6-[4-[4-[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyphenyl]-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 90381673
(2S,3S,4S,5R,6S)-6-[4-[(E)-3-(2,2-dimethylpropanoyloxy)prop-1-enyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 121386791
(2S,3S,4S,5R,6S)-6-[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 90381463
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-[(2S,3R)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid
CID 90381478
6-[2-(tert-butylamino)-4-(2,2-dimethylpropanoyloxymethyl)phenoxy]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid;[3-(tert-butylamino)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;methane
CID 165108003
CID 176697532
CID 176697532

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-[2-[(E)-3-(2,2-dimethylpropanoyloxy)prop-1-enyl]-5-ethylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-6-[2-[(E)-3-(2,2-dimethylpropanoyloxy)prop-1-enyl]-5-ethylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 159840634) is (2S,3S,4S,5R)-6-[2-[(E)-3-(2,2-dimethylpropanoyloxy)prop-1-enyl]-5-ethylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-6-[2-[(E)-3-(2,2-dimethylpropanoyloxy)prop-1-enyl]-5-ethylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-6-[2-[(E)-3-(2,2-dimethylpropanoyloxy)prop-1-enyl]-5-ethylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCc1ccc(/C=C/COC(=O)C(C)(C)C)c(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1.
What is the InChIKey of (2S,3S,4S,5R)-6-[2-[(E)-3-(2,2-dimethylpropanoyloxy)prop-1-enyl]-5-ethylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is VNUWYYUIXYBXSV-ZWCDJDIESA-N. The full InChI is InChI=1S/C22H30O9/c1-5-12-8-9-13(7-6-10-29-21(28)22(2,3)4)14(11-12)30-20-17(25)15(23)16(24)18(31-20)19(26)27/h6-9,11,15-18,20,23-25H,5,10H2,1-4H3,(H,26,27)/b7-6+/t15-,16-,17+,18-,20?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-6-[2-[(E)-3-(2,2-dimethylpropanoyloxy)prop-1-enyl]-5-ethylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R)-6-[2-[(E)-3-(2,2-dimethylpropanoyloxy)prop-1-enyl]-5-ethylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 438.47 g/mol, XLogP of 1.12, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-6-[2-[(E)-3-(2,2-dimethylpropanoyloxy)prop-1-enyl]-5-ethylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 159840634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).