(3aS,7aS)-7a-ethyl-5-iodo-2,2-dimethyl-3a,7-dihydro-1,3-benzodioxol-4-one

C11H15IO3 — CID 101482677

IUPAC(3aS,7aS)-7a-ethyl-5-iodo-2,2-dimethyl-3a,7-dihydro-1,3-benzodioxol-4-one
SMILESCC[C@]12CC=C(I)C(=O)[C@H]1OC(C)(C)O2
InChIInChI=1S/C11H15IO3/c1-4-11-6-5-7(12)8(13)9(11)14-10(2,3)15-11/h5,9H,4,6H2,1-3H3/t9-,11+/m1/s1
InChIKeyZPRXXXKEOMUEFG-KOLCDFICSA-N
MW322.14 g/mol
LogP2.58
Rot. Bonds1

About (3aS,7aS)-7a-ethyl-5-iodo-2,2-dimethyl-3a,7-dihydro-1,3-benzodioxol-4-one

(3aS,7aS)-7a-ethyl-5-iodo-2,2-dimethyl-3a,7-dihydro-1,3-benzodioxol-4-one (PubChem CID 101482677) has the molecular formula C11H15IO3 and a molecular weight of 322.14 g/mol. Its IUPAC name is (3aS,7aS)-7a-ethyl-5-iodo-2,2-dimethyl-3a,7-dihydro-1,3-benzodioxol-4-one.

Molecular Properties

Compound Name(3aS,7aS)-7a-ethyl-5-iodo-2,2-dimethyl-3a,7-dihydro-1,3-benzodioxol-4-one
PubChem CID101482677
Molecular FormulaC11H15IO3
Molecular Weight322.14 g/mol
Exact Mass322.01
IUPAC Name(3aS,7aS)-7a-ethyl-5-iodo-2,2-dimethyl-3a,7-dihydro-1,3-benzodioxol-4-one
SMILESCC[C@]12CC=C(I)C(=O)[C@H]1OC(C)(C)O2
InChIInChI=1S/C11H15IO3/c1-4-11-6-5-7(12)8(13)9(11)14-10(2,3)15-11/h5,9H,4,6H2,1-3H3/t9-,11+/m1/s1
InChIKeyZPRXXXKEOMUEFG-KOLCDFICSA-N
XLogP2.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.14
LogP ≤ 52.58
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'}

Analyze (3aS,7aS)-7a-ethyl-5-iodo-2,2-dimethyl-3a,7-dihydro-1,3-benzodioxol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,7aS)-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10866727
(5S)-3-iodo-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]dec-2-en-4-one
CID 134857084
(3aS,7R,7aR)-7-fluoro-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-one
CID 45115835
(3aR,7aR)-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10630933
(3aR,7aR)-5-iodo-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one
CID 10990470
(3aR,7aR)-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one
CID 11137753
5-Iodo-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one
CID 24812660
2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 85144647
(3aR,7aS)-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10442078
4-Ethyl-2,2-dimethyl-1,3-dioxaspiro[4.4]non-7-ene-6,9-dione
CID 45094968

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-7a-ethyl-5-iodo-2,2-dimethyl-3a,7-dihydro-1,3-benzodioxol-4-one?
The IUPAC name of (3aS,7aS)-7a-ethyl-5-iodo-2,2-dimethyl-3a,7-dihydro-1,3-benzodioxol-4-one (CID 101482677) is (3aS,7aS)-7a-ethyl-5-iodo-2,2-dimethyl-3a,7-dihydro-1,3-benzodioxol-4-one.
What is the SMILES notation for (3aS,7aS)-7a-ethyl-5-iodo-2,2-dimethyl-3a,7-dihydro-1,3-benzodioxol-4-one?
The canonical SMILES for (3aS,7aS)-7a-ethyl-5-iodo-2,2-dimethyl-3a,7-dihydro-1,3-benzodioxol-4-one is CC[C@]12CC=C(I)C(=O)[C@H]1OC(C)(C)O2.
What is the InChIKey of (3aS,7aS)-7a-ethyl-5-iodo-2,2-dimethyl-3a,7-dihydro-1,3-benzodioxol-4-one?
The InChIKey is ZPRXXXKEOMUEFG-KOLCDFICSA-N. The full InChI is InChI=1S/C11H15IO3/c1-4-11-6-5-7(12)8(13)9(11)14-10(2,3)15-11/h5,9H,4,6H2,1-3H3/t9-,11+/m1/s1.
What are the key properties of (3aS,7aS)-7a-ethyl-5-iodo-2,2-dimethyl-3a,7-dihydro-1,3-benzodioxol-4-one?
(3aS,7aS)-7a-ethyl-5-iodo-2,2-dimethyl-3a,7-dihydro-1,3-benzodioxol-4-one has a molecular weight of 322.14 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-7a-ethyl-5-iodo-2,2-dimethyl-3a,7-dihydro-1,3-benzodioxol-4-one is sourced from PubChem (CID 101482677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).