2,2-dimethyl-4a,5,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-4-one

C10H16O3 — CID 547746

IUPAC2,2-dimethyl-4a,5,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-4-one
SMILESCC1(C)OC(=O)C2CCCCC2O1
InChIInChI=1S/C10H16O3/c1-10(2)12-8-6-4-3-5-7(8)9(11)13-10/h7-8H,3-6H2,1-2H3
InChIKeyAYLVKPJALZMQGA-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.85
Rot. Bonds

About 2,2-dimethyl-4a,5,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-4-one

2,2-dimethyl-4a,5,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-4-one (PubChem CID 547746) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 2,2-dimethyl-4a,5,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-4-one.

Molecular Properties

Compound Name2,2-dimethyl-4a,5,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-4-one
PubChem CID547746
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name2,2-dimethyl-4a,5,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-4-one
SMILESCC1(C)OC(=O)C2CCCCC2O1
InChIInChI=1S/C10H16O3/c1-10(2)12-8-6-4-3-5-7(8)9(11)13-10/h7-8H,3-6H2,1-2H3
InChIKeyAYLVKPJALZMQGA-UHFFFAOYSA-N
XLogP1.85
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 ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,2-dimethyl-4a,5,6,7,8,8a-hexahydrobenzo[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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4a,5,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-4-one?
The IUPAC name of 2,2-dimethyl-4a,5,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-4-one (CID 547746) is 2,2-dimethyl-4a,5,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-4-one.
What is the SMILES notation for 2,2-dimethyl-4a,5,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-4-one?
The canonical SMILES for 2,2-dimethyl-4a,5,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-4-one is CC1(C)OC(=O)C2CCCCC2O1.
What is the InChIKey of 2,2-dimethyl-4a,5,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-4-one?
The InChIKey is AYLVKPJALZMQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-10(2)12-8-6-4-3-5-7(8)9(11)13-10/h7-8H,3-6H2,1-2H3.
What are the key properties of 2,2-dimethyl-4a,5,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-4-one?
2,2-dimethyl-4a,5,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-4-one has a molecular weight of 184.23 g/mol, XLogP of 1.85, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4a,5,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-4-one is sourced from PubChem (CID 547746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).