4,4,5,5-tetrahydroxy-3,3-bis(methylidene-λ3-iodanyl)oxolan-2-one

C6H8I2O6 — CID 163745606

IUPAC4,4,5,5-tetrahydroxy-3,3-bis(methylidene-λ3-iodanyl)oxolan-2-one
SMILESC=IC1(I=C)C(=O)OC(O)(O)C1(O)O
InChIInChI=1S/C6H8I2O6/c1-7-4(8-2)3(9)14-6(12,13)5(4,10)11/h10-13H,1-2H2
InChIKeyLLPAWWZFYRYODZ-UHFFFAOYSA-N
MW429.93 g/mol
LogP-1.64
Rot. Bonds2

About 4,4,5,5-tetrahydroxy-3,3-bis(methylidene-λ3-iodanyl)oxolan-2-one

4,4,5,5-tetrahydroxy-3,3-bis(methylidene-λ3-iodanyl)oxolan-2-one (PubChem CID 163745606) has the molecular formula C6H8I2O6 and a molecular weight of 429.93 g/mol. Its IUPAC name is 4,4,5,5-tetrahydroxy-3,3-bis(methylidene-λ3-iodanyl)oxolan-2-one.

Molecular Properties

Compound Name4,4,5,5-tetrahydroxy-3,3-bis(methylidene-λ3-iodanyl)oxolan-2-one
PubChem CID163745606
Molecular FormulaC6H8I2O6
Molecular Weight429.93 g/mol
Exact Mass429.84
IUPAC Name4,4,5,5-tetrahydroxy-3,3-bis(methylidene-λ3-iodanyl)oxolan-2-one
SMILESC=IC1(I=C)C(=O)OC(O)(O)C1(O)O
InChIInChI=1S/C6H8I2O6/c1-7-4(8-2)3(9)14-6(12,13)5(4,10)11/h10-13H,1-2H2
InChIKeyLLPAWWZFYRYODZ-UHFFFAOYSA-N
XLogP-1.64
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 5-1.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3,3,4,4,5,5-hexahydroxyoxolan-2-one
CID 91102558
2-hydroxy-2-(2-hydroxy-4,13-dioxo-1,3-dioxacyclotridec-2-yl)-1,3-dioxacyclotridecane-4,13-dione
CID 139914308
2,2,6-trihydroxy-1-methyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione
CID 141021336
4-chloro-4-hydroxydioxetan-3-one
CID 102161112
3,4-dihydroxy-3,5-dimethyloxolan-2-one
CID 130144854
1,9-dihydroxy-4,6,12,14,18,20-hexaoxabicyclo[7.7.5]henicosane-3,7,11,15,17,21-hexone
CID 172689316
2-hydroxy-4-oxo-1,3-dioxetane-2-carboxylic acid
CID 140991013
3-but-1-en-2-yl-3-hydroxyoxolane-2,5-dione
CID 174906908
(3R,6R,7R,11S)-11-ethyl-3-hydroxy-3,7-dimethyl-5-methylidene-1-oxaspiro[5.5]undecane-2,4-dione
CID 71725146
(4R)-3,3,4-trihydroxyoxan-2-one
CID 89299537
2-butyl-2-hydroxy-1,3-dioxolane-4,5-dione
CID 139899991
(3R)-3-hydroxy-3-methyloxan-2-one
CID 122221331

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetrahydroxy-3,3-bis(methylidene-λ3-iodanyl)oxolan-2-one?
The IUPAC name of 4,4,5,5-tetrahydroxy-3,3-bis(methylidene-λ3-iodanyl)oxolan-2-one (CID 163745606) is 4,4,5,5-tetrahydroxy-3,3-bis(methylidene-λ3-iodanyl)oxolan-2-one.
What is the SMILES notation for 4,4,5,5-tetrahydroxy-3,3-bis(methylidene-λ3-iodanyl)oxolan-2-one?
The canonical SMILES for 4,4,5,5-tetrahydroxy-3,3-bis(methylidene-λ3-iodanyl)oxolan-2-one is C=IC1(I=C)C(=O)OC(O)(O)C1(O)O.
What is the InChIKey of 4,4,5,5-tetrahydroxy-3,3-bis(methylidene-λ3-iodanyl)oxolan-2-one?
The InChIKey is LLPAWWZFYRYODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8I2O6/c1-7-4(8-2)3(9)14-6(12,13)5(4,10)11/h10-13H,1-2H2.
What are the key properties of 4,4,5,5-tetrahydroxy-3,3-bis(methylidene-λ3-iodanyl)oxolan-2-one?
4,4,5,5-tetrahydroxy-3,3-bis(methylidene-λ3-iodanyl)oxolan-2-one has a molecular weight of 429.93 g/mol, XLogP of -1.64, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetrahydroxy-3,3-bis(methylidene-λ3-iodanyl)oxolan-2-one is sourced from PubChem (CID 163745606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).