(2R,3aS,7aR)-2-(2,2-dimethylpropyl)-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one

C13H20O3 — CID 102364650

IUPAC(2R,3aS,7aR)-2-(2,2-dimethylpropyl)-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one
SMILESCC(C)(C)C[C@@H]1O[C@H]2CC(=O)C=C[C@@]2(C)O1
InChIInChI=1S/C13H20O3/c1-12(2,3)8-11-15-10-7-9(14)5-6-13(10,4)16-11/h5-6,10-11H,7-8H2,1-4H3/t10-,11+,13+/m0/s1
InChIKeySQEDLNAPXRZIRC-DMDPSCGWSA-N
MW224.30 g/mol
LogP2.45
Rot. Bonds1

About (2R,3aS,7aR)-2-(2,2-dimethylpropyl)-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one

(2R,3aS,7aR)-2-(2,2-dimethylpropyl)-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one (PubChem CID 102364650) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (2R,3aS,7aR)-2-(2,2-dimethylpropyl)-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name(2R,3aS,7aR)-2-(2,2-dimethylpropyl)-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one
PubChem CID102364650
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(2R,3aS,7aR)-2-(2,2-dimethylpropyl)-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one
SMILESCC(C)(C)C[C@@H]1O[C@H]2CC(=O)C=C[C@@]2(C)O1
InChIInChI=1S/C13H20O3/c1-12(2,3)8-11-15-10-7-9(14)5-6-13(10,4)16-11/h5-6,10-11H,7-8H2,1-4H3/t10-,11+,13+/m0/s1
InChIKeySQEDLNAPXRZIRC-DMDPSCGWSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2R,3aS,7aR)-2-(2,2-dimethylpropyl)-7a-methyl-3a,4-dihydro-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
(3aS,7aR)-2,2,3a-trimethyl-4,7a-dihydro-1,3-benzodioxol-5-one
CID 45378978
(3aS,7aR)-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 102364651
(2R,3aS,7aR)-2-cyclohexyl-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 102364652
(2R,3aS,7aR)-7a-methyl-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 102364653
(2R,3aS,7aR)-2-but-3-enyl-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 102364654
(2R,3aS,7aR)-7a-methyl-2-(2-methylsulfanylethyl)-3a,4-dihydro-1,3-benzodioxol-5-one
CID 102364655
(2R,3aS,7aR)-7a-methyl-2-pent-4-ynyl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 102364656
(3aS,7aR)-2,2,7a-trimethyl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 135023804
(2R,3aS,7aR)-7a-ethyl-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 135023970
(2R,3aS,7aR)-7a-methyl-2-[2-tri(propan-2-yl)silyloxyethyl]-3a,4-dihydro-1,3-benzodioxol-5-one
CID 135024283

Frequently Asked Questions

What is the IUPAC name of (2R,3aS,7aR)-2-(2,2-dimethylpropyl)-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one?
The IUPAC name of (2R,3aS,7aR)-2-(2,2-dimethylpropyl)-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one (CID 102364650) is (2R,3aS,7aR)-2-(2,2-dimethylpropyl)-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one.
What is the SMILES notation for (2R,3aS,7aR)-2-(2,2-dimethylpropyl)-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one?
The canonical SMILES for (2R,3aS,7aR)-2-(2,2-dimethylpropyl)-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one is CC(C)(C)C[C@@H]1O[C@H]2CC(=O)C=C[C@@]2(C)O1.
What is the InChIKey of (2R,3aS,7aR)-2-(2,2-dimethylpropyl)-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one?
The InChIKey is SQEDLNAPXRZIRC-DMDPSCGWSA-N. The full InChI is InChI=1S/C13H20O3/c1-12(2,3)8-11-15-10-7-9(14)5-6-13(10,4)16-11/h5-6,10-11H,7-8H2,1-4H3/t10-,11+,13+/m0/s1.
What are the key properties of (2R,3aS,7aR)-2-(2,2-dimethylpropyl)-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one?
(2R,3aS,7aR)-2-(2,2-dimethylpropyl)-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one has a molecular weight of 224.30 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,7aR)-2-(2,2-dimethylpropyl)-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one is sourced from PubChem (CID 102364650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).