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

C9H12O3 — CID 130765230

IUPAC(3aS,7aS)-2,2-dimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-4-one
SMILESCC1(C)O[C@H]2C=CCC(=O)[C@H]2O1
InChIInChI=1S/C9H12O3/c1-9(2)11-7-5-3-4-6(10)8(7)12-9/h3,5,7-8H,4H2,1-2H3/t7-,8+/m0/s1
InChIKeyCSMYFOQNWBXUAS-JGVFFNPUSA-N
MW168.19 g/mol
LogP1.04
Rot. Bonds

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

(3aS,7aS)-2,2-dimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-4-one (PubChem CID 130765230) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (3aS,7aS)-2,2-dimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-4-one.

Molecular Properties

Compound Name(3aS,7aS)-2,2-dimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-4-one
PubChem CID130765230
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(3aS,7aS)-2,2-dimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-4-one
SMILESCC1(C)O[C@H]2C=CCC(=O)[C@H]2O1
InChIInChI=1S/C9H12O3/c1-9(2)11-7-5-3-4-6(10)8(7)12-9/h3,5,7-8H,4H2,1-2H3/t7-,8+/m0/s1
InChIKeyCSMYFOQNWBXUAS-JGVFFNPUSA-N
XLogP1.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,7aS)-2,2-dimethyl-5,7a-dihydro-3aH-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

(3aR,6aR)-2,2-dimethyl-2H,3aH,4H,6aH-cyclopenta(d)(1,3)dioxol-4-one
CID 10997245
(3aS,6aS)-3a,6a-dihydro-2,2-dimethyl-4H-cyclopenta-1,3-dioxol-4-one
CID 10154155
(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,7aS)-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10866727
2,2-dimethyl-3aH-cyclopenta[d][1,3]dioxol-4(6aH)-one
CID 13700992
(1S,5S,7R)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
CID 11126662
7-Ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
CID 85408430
(3aR,7aR)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole-4,5-dione
CID 134845624
(1S,5S)-2,2-dimethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134887742
(3aR,7aR)-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10630933
(1R,2R)-1,2-Dihydroxy-3-cyclopropen-5-one 1,2-Cyclohexyl Ketal
CID 11084740

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2,2-dimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-4-one?
The IUPAC name of (3aS,7aS)-2,2-dimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-4-one (CID 130765230) is (3aS,7aS)-2,2-dimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-4-one.
What is the SMILES notation for (3aS,7aS)-2,2-dimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-4-one?
The canonical SMILES for (3aS,7aS)-2,2-dimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-4-one is CC1(C)O[C@H]2C=CCC(=O)[C@H]2O1.
What is the InChIKey of (3aS,7aS)-2,2-dimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-4-one?
The InChIKey is CSMYFOQNWBXUAS-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H12O3/c1-9(2)11-7-5-3-4-6(10)8(7)12-9/h3,5,7-8H,4H2,1-2H3/t7-,8+/m0/s1.
What are the key properties of (3aS,7aS)-2,2-dimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-4-one?
(3aS,7aS)-2,2-dimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-4-one has a molecular weight of 168.19 g/mol, XLogP of 1.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2,2-dimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-4-one is sourced from PubChem (CID 130765230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).