3,4,5-trihydroxy-6-(2-iodophenoxy)oxane-2-carboxylic acid

C12H13IO7 — CID 162942033

IUPAC3,4,5-trihydroxy-6-(2-iodophenoxy)oxane-2-carboxylic acid
SMILESO=C(O)C1OC(Oc2ccccc2I)C(O)C(O)C1O
InChIInChI=1S/C12H13IO7/c13-5-3-1-2-4-6(5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12,14-16H,(H,17,18)
InChIKeyNAPDMPILLUFMQR-UHFFFAOYSA-N
MW396.13 g/mol
LogP-0.44
Rot. Bonds3

About 3,4,5-trihydroxy-6-(2-iodophenoxy)oxane-2-carboxylic acid

3,4,5-trihydroxy-6-(2-iodophenoxy)oxane-2-carboxylic acid (PubChem CID 162942033) has the molecular formula C12H13IO7 and a molecular weight of 396.13 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-(2-iodophenoxy)oxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-(2-iodophenoxy)oxane-2-carboxylic acid
PubChem CID162942033
Molecular FormulaC12H13IO7
Molecular Weight396.13 g/mol
Exact Mass395.97
IUPAC Name3,4,5-trihydroxy-6-(2-iodophenoxy)oxane-2-carboxylic acid
SMILESO=C(O)C1OC(Oc2ccccc2I)C(O)C(O)C1O
InChIInChI=1S/C12H13IO7/c13-5-3-1-2-4-6(5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12,14-16H,(H,17,18)
InChIKeyNAPDMPILLUFMQR-UHFFFAOYSA-N
XLogP-0.44
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.13
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-phenylphenoxy)oxane-2-carboxylic acid
CID 121230888
6-(2-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 15768273
(2S,3S,4S,5R,6R)-6-(2-aminophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 18650744
(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,6S)-6-[2-(dichloroamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 87206984
(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(2-nitrophenoxy)oxane-2-carboxylic acid
CID 124916397
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-nitrophenoxy)oxane-2-carboxylic acid
CID 22817847
(2S,3S,4S,5R,6S)-6-(2,3-dimethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163027890
3,4,5-trihydroxy-6-[(4-oxo-1H-quinolin-3-yl)oxy]oxane-2-carboxylic acid
CID 162906655
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(2-hydroxyacetyl)amino]phenoxy]oxane-2-carboxylic acid
CID 156960852
(2S,3S,4S,5R)-6-(4-fluorophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 154699837

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-(2-iodophenoxy)oxane-2-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-6-(2-iodophenoxy)oxane-2-carboxylic acid (CID 162942033) is 3,4,5-trihydroxy-6-(2-iodophenoxy)oxane-2-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-6-(2-iodophenoxy)oxane-2-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-6-(2-iodophenoxy)oxane-2-carboxylic acid is O=C(O)C1OC(Oc2ccccc2I)C(O)C(O)C1O.
What is the InChIKey of 3,4,5-trihydroxy-6-(2-iodophenoxy)oxane-2-carboxylic acid?
The InChIKey is NAPDMPILLUFMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IO7/c13-5-3-1-2-4-6(5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12,14-16H,(H,17,18).
What are the key properties of 3,4,5-trihydroxy-6-(2-iodophenoxy)oxane-2-carboxylic acid?
3,4,5-trihydroxy-6-(2-iodophenoxy)oxane-2-carboxylic acid has a molecular weight of 396.13 g/mol, XLogP of -0.44, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-6-(2-iodophenoxy)oxane-2-carboxylic acid is sourced from PubChem (CID 162942033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).