(3aR,6aR)-5-iodo-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one

C8H9IO3 — CID 15236394

IUPAC(3aR,6aR)-5-iodo-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
SMILESCC1(C)O[C@@H]2C=C(I)C(=O)[C@@H]2O1
InChIInChI=1S/C8H9IO3/c1-8(2)11-5-3-4(9)6(10)7(5)12-8/h3,5,7H,1-2H3/t5-,7-/m1/s1
InChIKeyBWJKJFQKVVHFRV-IYSWYEEDSA-N
MW280.06 g/mol
LogP1.41
Rot. Bonds

About (3aR,6aR)-5-iodo-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one

(3aR,6aR)-5-iodo-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one (PubChem CID 15236394) has the molecular formula C8H9IO3 and a molecular weight of 280.06 g/mol. Its IUPAC name is (3aR,6aR)-5-iodo-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aR,6aR)-5-iodo-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
PubChem CID15236394
Molecular FormulaC8H9IO3
Molecular Weight280.06 g/mol
Exact Mass279.96
IUPAC Name(3aR,6aR)-5-iodo-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
SMILESCC1(C)O[C@@H]2C=C(I)C(=O)[C@@H]2O1
InChIInChI=1S/C8H9IO3/c1-8(2)11-5-3-4(9)6(10)7(5)12-8/h3,5,7H,1-2H3/t5-,7-/m1/s1
InChIKeyBWJKJFQKVVHFRV-IYSWYEEDSA-N
XLogP1.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.06
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-iodo-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one?
The IUPAC name of (3aR,6aR)-5-iodo-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one (CID 15236394) is (3aR,6aR)-5-iodo-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one.
What is the SMILES notation for (3aR,6aR)-5-iodo-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one?
The canonical SMILES for (3aR,6aR)-5-iodo-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one is CC1(C)O[C@@H]2C=C(I)C(=O)[C@@H]2O1.
What is the InChIKey of (3aR,6aR)-5-iodo-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one?
The InChIKey is BWJKJFQKVVHFRV-IYSWYEEDSA-N. The full InChI is InChI=1S/C8H9IO3/c1-8(2)11-5-3-4(9)6(10)7(5)12-8/h3,5,7H,1-2H3/t5-,7-/m1/s1.
What are the key properties of (3aR,6aR)-5-iodo-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one?
(3aR,6aR)-5-iodo-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one has a molecular weight of 280.06 g/mol, XLogP of 1.41, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-iodo-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one is sourced from PubChem (CID 15236394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).