3,4,6-trihydroxy-5-iodooxyoxane-2-carboxylic acid

C6H9IO7 — CID 163431274

IUPAC3,4,6-trihydroxy-5-iodooxyoxane-2-carboxylic acid
SMILESO=C(O)C1OC(O)C(OI)C(O)C1O
InChIInChI=1S/C6H9IO7/c7-14-4-2(9)1(8)3(5(10)11)13-6(4)12/h1-4,6,8-9,12H,(H,10,11)
InChIKeyAQRSRBVFNKWPIT-UHFFFAOYSA-N
MW320.04 g/mol
LogP-1.75
Rot. Bonds2

About 3,4,6-trihydroxy-5-iodooxyoxane-2-carboxylic acid

3,4,6-trihydroxy-5-iodooxyoxane-2-carboxylic acid (PubChem CID 163431274) has the molecular formula C6H9IO7 and a molecular weight of 320.04 g/mol. Its IUPAC name is 3,4,6-trihydroxy-5-iodooxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4,6-trihydroxy-5-iodooxyoxane-2-carboxylic acid
PubChem CID163431274
Molecular FormulaC6H9IO7
Molecular Weight320.04 g/mol
Exact Mass319.94
IUPAC Name3,4,6-trihydroxy-5-iodooxyoxane-2-carboxylic acid
SMILESO=C(O)C1OC(O)C(OI)C(O)C1O
InChIInChI=1S/C6H9IO7/c7-14-4-2(9)1(8)3(5(10)11)13-6(4)12/h1-4,6,8-9,12H,(H,10,11)
InChIKeyAQRSRBVFNKWPIT-UHFFFAOYSA-N
XLogP-1.75
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.04
LogP ≤ 5-1.75
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

(3S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 89252286
(4S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 122632722
(2R,3R,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 90062883
3,4-dihydroxyoxolane-2,5-dicarboxylic acid
CID 24781906
sodium [(2R,3R,4S,5S,6R)-6-carboxy-2,4,5-trihydroxyoxan-3-yl] sulfate
CID 153280733
(2S,3S,4R,5R,6R)-5-tert-butyl-3,4,6-trihydroxyoxane-2-carboxylic acid
CID 167117111
(2R,3S,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-2-carboxy-6-[(2S,3S,4R,5S)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91852879
(2S,3R,4S,5R,6R)-6-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91851238
(2S,4S,5R,6S)-6-[(2S,4R,5R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 58895644
(2R,3S,4S,5S,6R)-6-[(2R,3S,4R,5S,6R)-2-carboxy-6-[(2R,3S,4R,5S,6R)-2-carboxy-6-[(2R,3S,4R,5S,6R)-2-carboxy-6-[(2R,3S,4R,5S,6R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162642258
(2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R,6S)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 5459352
(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-carboxy-3,5,6-trihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 171125578

Frequently Asked Questions

What is the IUPAC name of 3,4,6-trihydroxy-5-iodooxyoxane-2-carboxylic acid?
The IUPAC name of 3,4,6-trihydroxy-5-iodooxyoxane-2-carboxylic acid (CID 163431274) is 3,4,6-trihydroxy-5-iodooxyoxane-2-carboxylic acid.
What is the SMILES notation for 3,4,6-trihydroxy-5-iodooxyoxane-2-carboxylic acid?
The canonical SMILES for 3,4,6-trihydroxy-5-iodooxyoxane-2-carboxylic acid is O=C(O)C1OC(O)C(OI)C(O)C1O.
What is the InChIKey of 3,4,6-trihydroxy-5-iodooxyoxane-2-carboxylic acid?
The InChIKey is AQRSRBVFNKWPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9IO7/c7-14-4-2(9)1(8)3(5(10)11)13-6(4)12/h1-4,6,8-9,12H,(H,10,11).
What are the key properties of 3,4,6-trihydroxy-5-iodooxyoxane-2-carboxylic acid?
3,4,6-trihydroxy-5-iodooxyoxane-2-carboxylic acid has a molecular weight of 320.04 g/mol, XLogP of -1.75, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-trihydroxy-5-iodooxyoxane-2-carboxylic acid is sourced from PubChem (CID 163431274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).