3,4,5-trihydroxy-6-[4-(propylaminomethyl)phenoxy]oxane-2-carboxylic acid

C16H23NO7 — CID 121405401

IUPAC3,4,5-trihydroxy-6-[4-(propylaminomethyl)phenoxy]oxane-2-carboxylic acid
SMILESCCCNCc1ccc(OC2OC(C(=O)O)C(O)C(O)C2O)cc1
InChIInChI=1S/C16H23NO7/c1-2-7-17-8-9-3-5-10(6-4-9)23-16-13(20)11(18)12(19)14(24-16)15(21)22/h3-6,11-14,16-20H,2,7-8H2,1H3,(H,21,22)
InChIKeyJWELEBJBHWASEB-UHFFFAOYSA-N
MW341.36 g/mol
LogP-0.54
Rot. Bonds7

About 3,4,5-trihydroxy-6-[4-(propylaminomethyl)phenoxy]oxane-2-carboxylic acid

3,4,5-trihydroxy-6-[4-(propylaminomethyl)phenoxy]oxane-2-carboxylic acid (PubChem CID 121405401) has the molecular formula C16H23NO7 and a molecular weight of 341.36 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[4-(propylaminomethyl)phenoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-[4-(propylaminomethyl)phenoxy]oxane-2-carboxylic acid
PubChem CID121405401
Molecular FormulaC16H23NO7
Molecular Weight341.36 g/mol
Exact Mass341.15
IUPAC Name3,4,5-trihydroxy-6-[4-(propylaminomethyl)phenoxy]oxane-2-carboxylic acid
SMILESCCCNCc1ccc(OC2OC(C(=O)O)C(O)C(O)C2O)cc1
InChIInChI=1S/C16H23NO7/c1-2-7-17-8-9-3-5-10(6-4-9)23-16-13(20)11(18)12(19)14(24-16)15(21)22/h3-6,11-14,16-20H,2,7-8H2,1H3,(H,21,22)
InChIKeyJWELEBJBHWASEB-UHFFFAOYSA-N
XLogP-0.54
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 5-0.54
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

6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 131831705
(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-tert-butylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 154699617
(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-(3,5-dimethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162914982
(2S,3S,4R,5R,6S)-6-[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 52914900
methyl 3,4,5-trihydroxy-6-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]oxane-2-carboxylate
CID 170453628
sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-naphthalen-2-yloxyoxane-2-carboxylic acid
CID 130476793
6-anthracen-2-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 72551848
(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

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[4-(propylaminomethyl)phenoxy]oxane-2-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-6-[4-(propylaminomethyl)phenoxy]oxane-2-carboxylic acid (CID 121405401) is 3,4,5-trihydroxy-6-[4-(propylaminomethyl)phenoxy]oxane-2-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-6-[4-(propylaminomethyl)phenoxy]oxane-2-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-6-[4-(propylaminomethyl)phenoxy]oxane-2-carboxylic acid is CCCNCc1ccc(OC2OC(C(=O)O)C(O)C(O)C2O)cc1.
What is the InChIKey of 3,4,5-trihydroxy-6-[4-(propylaminomethyl)phenoxy]oxane-2-carboxylic acid?
The InChIKey is JWELEBJBHWASEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO7/c1-2-7-17-8-9-3-5-10(6-4-9)23-16-13(20)11(18)12(19)14(24-16)15(21)22/h3-6,11-14,16-20H,2,7-8H2,1H3,(H,21,22).
What are the key properties of 3,4,5-trihydroxy-6-[4-(propylaminomethyl)phenoxy]oxane-2-carboxylic acid?
3,4,5-trihydroxy-6-[4-(propylaminomethyl)phenoxy]oxane-2-carboxylic acid has a molecular weight of 341.36 g/mol, XLogP of -0.54, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-6-[4-(propylaminomethyl)phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 121405401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).