(2S,4S,5R,6S)-6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

C14H18O7 — CID 172602441

IUPAC(2S,4S,5R,6S)-6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCc1ccc(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C14H18O7/c1-2-7-3-5-8(6-4-7)20-14-11(17)9(15)10(16)12(21-14)13(18)19/h3-6,9-12,14-17H,2H2,1H3,(H,18,19)/t9-,10?,11+,12-,14+/m0/s1
InChIKeyVCVXAAYLLIDUGA-STHLYKAMSA-N
MW298.29 g/mol
LogP-0.48
Rot. Bonds4

About (2S,4S,5R,6S)-6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,4S,5R,6S)-6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 172602441) has the molecular formula C14H18O7 and a molecular weight of 298.29 g/mol. Its IUPAC name is (2S,4S,5R,6S)-6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R,6S)-6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID172602441
Molecular FormulaC14H18O7
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name(2S,4S,5R,6S)-6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCc1ccc(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C14H18O7/c1-2-7-3-5-8(6-4-7)20-14-11(17)9(15)10(16)12(21-14)13(18)19/h3-6,9-12,14-17H,2H2,1H3,(H,18,19)/t9-,10?,11+,12-,14+/m0/s1
InChIKeyVCVXAAYLLIDUGA-STHLYKAMSA-N
XLogP-0.48
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 131831705
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-(2-methylpropyl)phenoxy]oxane-2-carboxylic acid
CID 172505871
3,4,5-trihydroxy-6-[4-(propylaminomethyl)phenoxy]oxane-2-carboxylic acid
CID 121405401
(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 26470476
(3R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 133124983
(2S,3S,4S,5R)-6-(4-tert-butylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 154699617
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(methylcarbamoyloxymethyl)phenoxy]oxane-2-carboxylic acid
CID 163452793
(2S,3S,4S,5R)-6-(4-fluorophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 154699837
(2S,3S,4S,5R,6S)-6-[4-(6-carboxyhexyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 102124055
3,4,5-trihydroxy-6-[4-[hydroxy(oxido)amino]phenoxy]oxane-2-carboxylic acid
CID 163153902
(2S,3S,4S,5R,6S)-6-[4-(1,1,2,2,3,3,3-heptadeuteriopropoxycarbonyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 171395142
(2S,3S,4S,5R,6S)-6-(3,5-dimethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162914982

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6S)-6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,4S,5R,6S)-6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 172602441) is (2S,4S,5R,6S)-6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R,6S)-6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R,6S)-6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is CCc1ccc(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2S,4S,5R,6S)-6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is VCVXAAYLLIDUGA-STHLYKAMSA-N. The full InChI is InChI=1S/C14H18O7/c1-2-7-3-5-8(6-4-7)20-14-11(17)9(15)10(16)12(21-14)13(18)19/h3-6,9-12,14-17H,2H2,1H3,(H,18,19)/t9-,10?,11+,12-,14+/m0/s1.
What are the key properties of (2S,4S,5R,6S)-6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,4S,5R,6S)-6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 298.29 g/mol, XLogP of -0.48, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R,6S)-6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 172602441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).