(2S,3S,4S,5R,6S)-6-[4-(6-carboxyhexyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C19H26O9 — CID 102124055

IUPAC(2S,3S,4S,5R,6S)-6-[4-(6-carboxyhexyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)CCCCCCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C19H26O9/c20-13(21)6-4-2-1-3-5-11-7-9-12(10-8-11)27-19-16(24)14(22)15(23)17(28-19)18(25)26/h7-10,14-17,19,22-24H,1-6H2,(H,20,21)(H,25,26)/t14-,15-,16+,17-,19+/m0/s1
InChIKeyBCGSGBZIMOQLLB-YUAHOQAQSA-N
MW398.41 g/mol
LogP0.54
Rot. Bonds10

About (2S,3S,4S,5R,6S)-6-[4-(6-carboxyhexyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[4-(6-carboxyhexyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 102124055) has the molecular formula C19H26O9 and a molecular weight of 398.41 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-(6-carboxyhexyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[4-(6-carboxyhexyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID102124055
Molecular FormulaC19H26O9
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC Name(2S,3S,4S,5R,6S)-6-[4-(6-carboxyhexyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)CCCCCCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C19H26O9/c20-13(21)6-4-2-1-3-5-11-7-9-12(10-8-11)27-19-16(24)14(22)15(23)17(28-19)18(25)26/h7-10,14-17,19,22-24H,1-6H2,(H,20,21)(H,25,26)/t14-,15-,16+,17-,19+/m0/s1
InChIKeyBCGSGBZIMOQLLB-YUAHOQAQSA-N
XLogP0.54
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 50.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S,5R,6S)-6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 172602441
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-(2-methylpropyl)phenoxy]oxane-2-carboxylic acid
CID 172505871
(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-fluorophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 154699837
3-[4-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid
CID 174028306
(2S,3S,4S,5R)-6-(4-tert-butylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 154699617
3,4,5-trihydroxy-6-[4-(propylaminomethyl)phenoxy]oxane-2-carboxylic acid
CID 121405401
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(methylcarbamoyloxymethyl)phenoxy]oxane-2-carboxylic acid
CID 163452793
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-5-nonadecylphenoxy)oxane-2-carboxylic acid
CID 156960848
3,4,5-trihydroxy-6-[4-[hydroxy(oxido)amino]phenoxy]oxane-2-carboxylic acid
CID 163153902
5-[4-(3-methylcyclobutyl)oxyphenyl]pentanoic acid
CID 70920975

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[4-(6-carboxyhexyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[4-(6-carboxyhexyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 102124055) is (2S,3S,4S,5R,6S)-6-[4-(6-carboxyhexyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[4-(6-carboxyhexyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[4-(6-carboxyhexyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O)CCCCCCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[4-(6-carboxyhexyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is BCGSGBZIMOQLLB-YUAHOQAQSA-N. The full InChI is InChI=1S/C19H26O9/c20-13(21)6-4-2-1-3-5-11-7-9-12(10-8-11)27-19-16(24)14(22)15(23)17(28-19)18(25)26/h7-10,14-17,19,22-24H,1-6H2,(H,20,21)(H,25,26)/t14-,15-,16+,17-,19+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-[4-(6-carboxyhexyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-[4-(6-carboxyhexyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 398.41 g/mol, XLogP of 0.54, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[4-(6-carboxyhexyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 102124055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).