4a,5-dimethyl-6,7,8,8a-tetrahydro-5H-benzo[d][1,3]dioxin-4-one

C10H16O3 — CID 573565

IUPAC4a,5-dimethyl-6,7,8,8a-tetrahydro-5H-benzo[d][1,3]dioxin-4-one
SMILESCC1CCCC2OCOC(=O)C12C
InChIInChI=1S/C10H16O3/c1-7-4-3-5-8-10(7,2)9(11)13-6-12-8/h7-8H,3-6H2,1-2H3
InChIKeyGDYHHTKGZIRZTN-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.71
Rot. Bonds

About 4a,5-dimethyl-6,7,8,8a-tetrahydro-5H-benzo[d][1,3]dioxin-4-one

4a,5-dimethyl-6,7,8,8a-tetrahydro-5H-benzo[d][1,3]dioxin-4-one (PubChem CID 573565) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 4a,5-dimethyl-6,7,8,8a-tetrahydro-5H-benzo[d][1,3]dioxin-4-one.

Molecular Properties

Compound Name4a,5-dimethyl-6,7,8,8a-tetrahydro-5H-benzo[d][1,3]dioxin-4-one
PubChem CID573565
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name4a,5-dimethyl-6,7,8,8a-tetrahydro-5H-benzo[d][1,3]dioxin-4-one
SMILESCC1CCCC2OCOC(=O)C12C
InChIInChI=1S/C10H16O3/c1-7-4-3-5-8-10(7,2)9(11)13-6-12-8/h7-8H,3-6H2,1-2H3
InChIKeyGDYHHTKGZIRZTN-UHFFFAOYSA-N
XLogP1.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4a,5-dimethyl-6,7,8,8a-tetrahydro-5H-benzo[d][1,3]dioxin-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

(1R,2S,6S)-1,2-dimethylbicyclo[4.2.0]octan-7-one
CID 10898883
(4S)-4,8,9,9-tetramethyl-1,3-oxazonan-2-one
CID 89119119
6,10-dimethyl-2-oxaspiro[4.5]decane-1,3-dione
CID 43134859
5,5,11,11-tetramethyl-1,3,7,9-tetraoxacyclododecane-4,6,10,12-tetrone
CID 175887369
(4aR,8S,8aR)-8,8a-dimethyl-4,4a,5,6,7,8-hexahydro-1H-isochromen-3-one
CID 162402473
(1R,2S,6R,7S)-2,7-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one
CID 11876871
8,8-dimethyl-1a,2,3,4,4a,5-hexahydrooxireno[2,3-e]isochromen-7-one
CID 121222556
trans-(3R,5R)-2,3-dimethyl-2-(oxolan-2-yl)-5-prop-1-en-2-ylcyclohexan-1-one
CID 102122538
(2R,3aR,4'R,7S,7aR)-4',7,7a-trimethylspiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one
CID 24879817
(9R)-7,7,13-trimethyl-6,8-dioxatricyclo[7.4.0.01,5]tridecane
CID 135037220
(2R,7aR)-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one
CID 146157897
2,6-dimethylcyclohexan-1-one;2,2,6-trimethylcyclohexan-1-one
CID 175586261

Frequently Asked Questions

What is the IUPAC name of 4a,5-dimethyl-6,7,8,8a-tetrahydro-5H-benzo[d][1,3]dioxin-4-one?
The IUPAC name of 4a,5-dimethyl-6,7,8,8a-tetrahydro-5H-benzo[d][1,3]dioxin-4-one (CID 573565) is 4a,5-dimethyl-6,7,8,8a-tetrahydro-5H-benzo[d][1,3]dioxin-4-one.
What is the SMILES notation for 4a,5-dimethyl-6,7,8,8a-tetrahydro-5H-benzo[d][1,3]dioxin-4-one?
The canonical SMILES for 4a,5-dimethyl-6,7,8,8a-tetrahydro-5H-benzo[d][1,3]dioxin-4-one is CC1CCCC2OCOC(=O)C12C.
What is the InChIKey of 4a,5-dimethyl-6,7,8,8a-tetrahydro-5H-benzo[d][1,3]dioxin-4-one?
The InChIKey is GDYHHTKGZIRZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-7-4-3-5-8-10(7,2)9(11)13-6-12-8/h7-8H,3-6H2,1-2H3.
What are the key properties of 4a,5-dimethyl-6,7,8,8a-tetrahydro-5H-benzo[d][1,3]dioxin-4-one?
4a,5-dimethyl-6,7,8,8a-tetrahydro-5H-benzo[d][1,3]dioxin-4-one has a molecular weight of 184.23 g/mol, XLogP of 1.71, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,5-dimethyl-6,7,8,8a-tetrahydro-5H-benzo[d][1,3]dioxin-4-one is sourced from PubChem (CID 573565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).