[(3R,3aR,6S,6aS)-6-iodo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2,2-dimethylpropanoate

C11H17IO4 — CID 11121347

IUPAC[(3R,3aR,6S,6aS)-6-iodo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2I
InChIInChI=1S/C11H17IO4/c1-11(2,3)10(13)16-7-5-15-8-6(12)4-14-9(7)8/h6-9H,4-5H2,1-3H3/t6-,7+,8+,9+/m0/s1
InChIKeySSEIBQWFDDKKQH-JQCXWYLXSA-N
MW340.16 g/mol
LogP1.55
Rot. Bonds1

About [(3R,3aR,6S,6aS)-6-iodo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2,2-dimethylpropanoate

[(3R,3aR,6S,6aS)-6-iodo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2,2-dimethylpropanoate (PubChem CID 11121347) has the molecular formula C11H17IO4 and a molecular weight of 340.16 g/mol. Its IUPAC name is [(3R,3aR,6S,6aS)-6-iodo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3R,3aR,6S,6aS)-6-iodo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2,2-dimethylpropanoate
PubChem CID11121347
Molecular FormulaC11H17IO4
Molecular Weight340.16 g/mol
Exact Mass340.02
IUPAC Name[(3R,3aR,6S,6aS)-6-iodo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2I
InChIInChI=1S/C11H17IO4/c1-11(2,3)10(13)16-7-5-15-8-6(12)4-14-9(7)8/h6-9H,4-5H2,1-3H3/t6-,7+,8+,9+/m0/s1
InChIKeySSEIBQWFDDKKQH-JQCXWYLXSA-N
XLogP1.55
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.16
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3R,3aR,6S,6aS)-6-iodo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylpropanoate
CID 90662497
[(3R,4R,5R,6R)-4,5-dihydroxy-6-methoxyoxan-3-yl] 2,2-dimethylpropanoate
CID 139069783
[(3R,4R,5S,6S)-6-amino-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate
CID 14376633
O-(6-iodo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)hydroxylamine
CID 166898026
[(3S,3aR,6S,6aR)-6-carboxyoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] hydrogen carbonate
CID 118173855
(6-carbonochloridoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) carbonochloridate
CID 12894109
[3-[3-(2,3-dinitrooxypropoxy)propanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylpropanoate
CID 137357652
[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
CID 11183884
[(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
CID 22862650
(3-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanoate
CID 90002599
[3-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylbutanoate
CID 89182145
[(3S,3aR,6R,6aR)-6-carbamoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
CID 118973915

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6S,6aS)-6-iodo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(3R,3aR,6S,6aS)-6-iodo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2,2-dimethylpropanoate (CID 11121347) is [(3R,3aR,6S,6aS)-6-iodo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3R,3aR,6S,6aS)-6-iodo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3R,3aR,6S,6aS)-6-iodo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2I.
What is the InChIKey of [(3R,3aR,6S,6aS)-6-iodo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2,2-dimethylpropanoate?
The InChIKey is SSEIBQWFDDKKQH-JQCXWYLXSA-N. The full InChI is InChI=1S/C11H17IO4/c1-11(2,3)10(13)16-7-5-15-8-6(12)4-14-9(7)8/h6-9H,4-5H2,1-3H3/t6-,7+,8+,9+/m0/s1.
What are the key properties of [(3R,3aR,6S,6aS)-6-iodo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2,2-dimethylpropanoate?
[(3R,3aR,6S,6aS)-6-iodo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 340.16 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6S,6aS)-6-iodo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11121347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).