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

C11H16O3 — CID 11788824

IUPAC(3aR,7aS)-7-ethyl-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
SMILESCCC1=CC(=O)C[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C11H16O3/c1-4-7-5-8(12)6-9-10(7)14-11(2,3)13-9/h5,9-10H,4,6H2,1-3H3/t9-,10+/m1/s1
InChIKeyQRGKDGROWIBNNL-ZJUUUORDSA-N
MW196.25 g/mol
LogP1.82
Rot. Bonds1

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

(3aR,7aS)-7-ethyl-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one (PubChem CID 11788824) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (3aR,7aS)-7-ethyl-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name(3aR,7aS)-7-ethyl-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
PubChem CID11788824
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(3aR,7aS)-7-ethyl-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
SMILESCCC1=CC(=O)C[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C11H16O3/c1-4-7-5-8(12)6-9-10(7)14-11(2,3)13-9/h5,9-10H,4,6H2,1-3H3/t9-,10+/m1/s1
InChIKeyQRGKDGROWIBNNL-ZJUUUORDSA-N
XLogP1.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3aR,7aS)-2,2-Dimethyl-3a,4-dihydrobenzo[d][1,3]dioxol-5(7aH)-one
CID 12403840
1,3-Benzodioxol-5(4H)-one, 3a,7a-dihydro-2,2-dimethyl-, cis-
CID 10329700
1-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-5-methylhex-4-en-3-one
CID 45113834
(3aS,7aR)-2,2,3a-trimethyl-7-(trimethylsilylmethyl)-4,7a-dihydro-1,3-benzodioxol-5-one
CID 45378979
(3aR,7aR)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole-4,5-dione
CID 134845624
(3aR,7aS)-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
CID 134856085
[(3aR,4S,7aR)-2,2,7-trimethyl-5-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl] acetate
CID 134860891
(2R,3aS,7aR)-3a,7,7a-trimethyl-2-propan-2-yl-4H-1,3-benzodioxol-5-one
CID 135041990
methyl (3aR,6S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
CID 135044568
6-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]hexane-2,3-dione
CID 71813451
1-(2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)ethanone
CID 11819684
(3aR,6aR)-6-ethylspiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one
CID 15748486

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-7-ethyl-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one?
The IUPAC name of (3aR,7aS)-7-ethyl-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one (CID 11788824) is (3aR,7aS)-7-ethyl-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one.
What is the SMILES notation for (3aR,7aS)-7-ethyl-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one?
The canonical SMILES for (3aR,7aS)-7-ethyl-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one is CCC1=CC(=O)C[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of (3aR,7aS)-7-ethyl-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one?
The InChIKey is QRGKDGROWIBNNL-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H16O3/c1-4-7-5-8(12)6-9-10(7)14-11(2,3)13-9/h5,9-10H,4,6H2,1-3H3/t9-,10+/m1/s1.
What are the key properties of (3aR,7aS)-7-ethyl-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one?
(3aR,7aS)-7-ethyl-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one has a molecular weight of 196.25 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-7-ethyl-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one is sourced from PubChem (CID 11788824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).