[(3aR,5R,6R,6aS)-6-iodo-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol

C8H13IO4 — CID 10266785

IUPAC[(3aR,5R,6R,6aS)-6-iodo-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol
SMILESCC1(C)O[C@H]2O[C@H](CO)[C@@H](I)[C@H]2O1
InChIInChI=1S/C8H13IO4/c1-8(2)12-6-5(9)4(3-10)11-7(6)13-8/h4-7,10H,3H2,1-2H3/t4-,5-,6-,7-/m1/s1
InChIKeyCLHRXADGCGPDER-DBRKOABJSA-N
MW300.09 g/mol
LogP0.66
Rot. Bonds1

About [(3aR,5R,6R,6aS)-6-iodo-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol

[(3aR,5R,6R,6aS)-6-iodo-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol (PubChem CID 10266785) has the molecular formula C8H13IO4 and a molecular weight of 300.09 g/mol. Its IUPAC name is [(3aR,5R,6R,6aS)-6-iodo-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol.

Molecular Properties

Compound Name[(3aR,5R,6R,6aS)-6-iodo-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol
PubChem CID10266785
Molecular FormulaC8H13IO4
Molecular Weight300.09 g/mol
Exact Mass299.99
IUPAC Name[(3aR,5R,6R,6aS)-6-iodo-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol
SMILESCC1(C)O[C@H]2O[C@H](CO)[C@@H](I)[C@H]2O1
InChIInChI=1S/C8H13IO4/c1-8(2)12-6-5(9)4(3-10)11-7(6)13-8/h4-7,10H,3H2,1-2H3/t4-,5-,6-,7-/m1/s1
InChIKeyCLHRXADGCGPDER-DBRKOABJSA-N
XLogP0.66
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.09
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6R,6aS)-6-iodo-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol?
The IUPAC name of [(3aR,5R,6R,6aS)-6-iodo-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol (CID 10266785) is [(3aR,5R,6R,6aS)-6-iodo-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol.
What is the SMILES notation for [(3aR,5R,6R,6aS)-6-iodo-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol?
The canonical SMILES for [(3aR,5R,6R,6aS)-6-iodo-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol is CC1(C)O[C@H]2O[C@H](CO)[C@@H](I)[C@H]2O1.
What is the InChIKey of [(3aR,5R,6R,6aS)-6-iodo-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol?
The InChIKey is CLHRXADGCGPDER-DBRKOABJSA-N. The full InChI is InChI=1S/C8H13IO4/c1-8(2)12-6-5(9)4(3-10)11-7(6)13-8/h4-7,10H,3H2,1-2H3/t4-,5-,6-,7-/m1/s1.
What are the key properties of [(3aR,5R,6R,6aS)-6-iodo-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol?
[(3aR,5R,6R,6aS)-6-iodo-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol has a molecular weight of 300.09 g/mol, XLogP of 0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6R,6aS)-6-iodo-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol is sourced from PubChem (CID 10266785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).