(3aS,5aR,6aR,6bS)-4-iodo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole

C9H11IO3 — CID 58798845

IUPAC(3aS,5aR,6aR,6bS)-4-iodo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole
SMILESCC1(C)O[C@H]2[C@@H]3O[C@@H]3C=C(I)[C@H]2O1
InChIInChI=1S/C9H11IO3/c1-9(2)12-6-4(10)3-5-7(11-5)8(6)13-9/h3,5-8H,1-2H3/t5-,6-,7-,8-/m1/s1
InChIKeyCONVPYYRXUHYFD-WCTZXXKLSA-N
MW294.09 g/mol
LogP1.61
Rot. Bonds

About (3aS,5aR,6aR,6bS)-4-iodo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole

(3aS,5aR,6aR,6bS)-4-iodo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole (PubChem CID 58798845) has the molecular formula C9H11IO3 and a molecular weight of 294.09 g/mol. Its IUPAC name is (3aS,5aR,6aR,6bS)-4-iodo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole.

Molecular Properties

Compound Name(3aS,5aR,6aR,6bS)-4-iodo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole
PubChem CID58798845
Molecular FormulaC9H11IO3
Molecular Weight294.09 g/mol
Exact Mass293.98
IUPAC Name(3aS,5aR,6aR,6bS)-4-iodo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole
SMILESCC1(C)O[C@H]2[C@@H]3O[C@@H]3C=C(I)[C@H]2O1
InChIInChI=1S/C9H11IO3/c1-9(2)12-6-4(10)3-5-7(11-5)8(6)13-9/h3,5-8H,1-2H3/t5-,6-,7-,8-/m1/s1
InChIKeyCONVPYYRXUHYFD-WCTZXXKLSA-N
XLogP1.61
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.09
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,5aR,6aR,6bS)-4-iodo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole?
The IUPAC name of (3aS,5aR,6aR,6bS)-4-iodo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole (CID 58798845) is (3aS,5aR,6aR,6bS)-4-iodo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole.
What is the SMILES notation for (3aS,5aR,6aR,6bS)-4-iodo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole?
The canonical SMILES for (3aS,5aR,6aR,6bS)-4-iodo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole is CC1(C)O[C@H]2[C@@H]3O[C@@H]3C=C(I)[C@H]2O1.
What is the InChIKey of (3aS,5aR,6aR,6bS)-4-iodo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole?
The InChIKey is CONVPYYRXUHYFD-WCTZXXKLSA-N. The full InChI is InChI=1S/C9H11IO3/c1-9(2)12-6-4(10)3-5-7(11-5)8(6)13-9/h3,5-8H,1-2H3/t5-,6-,7-,8-/m1/s1.
What are the key properties of (3aS,5aR,6aR,6bS)-4-iodo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole?
(3aS,5aR,6aR,6bS)-4-iodo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole has a molecular weight of 294.09 g/mol, XLogP of 1.61, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aR,6aR,6bS)-4-iodo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole is sourced from PubChem (CID 58798845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).