3,3-dimethyl-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]dioxin-2-one

C9H14O4 — CID 102506246

IUPAC3,3-dimethyl-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]dioxin-2-one
SMILESCC1(C)OC2OCCCC2OC1=O
InChIInChI=1S/C9H14O4/c1-9(2)8(10)12-6-4-3-5-11-7(6)13-9/h6-7H,3-5H2,1-2H3
InChIKeyVVSILIRGQDYOLI-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.84
Rot. Bonds

About 3,3-dimethyl-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]dioxin-2-one

3,3-dimethyl-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]dioxin-2-one (PubChem CID 102506246) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 3,3-dimethyl-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]dioxin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]dioxin-2-one
PubChem CID102506246
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name3,3-dimethyl-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]dioxin-2-one
SMILESCC1(C)OC2OCCCC2OC1=O
InChIInChI=1S/C9H14O4/c1-9(2)8(10)12-6-4-3-5-11-7(6)13-9/h6-7H,3-5H2,1-2H3
InChIKeyVVSILIRGQDYOLI-UHFFFAOYSA-N
XLogP0.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,3-dimethyl-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]dioxin-2-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

(1S,6R,7S)-13-oxatricyclo[5.4.2.01,6]tridecane-5,12-dione
CID 146166125
(1S,3R,8S,10R)-5,5-dimethyl-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-6-one
CID 162408944
2-methyl-5-(oxolan-2-yl)oxolane-2-carbaldehyde
CID 130584802
(3aR,7aS)-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-2-one
CID 11788349
2,2-dimethyl-4-[(2S)-oxolan-2-yl]-1,3-dioxolane
CID 121404200
(1S,6S)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-one
CID 92859662
3-(oxan-2-yl)oxiran-2-one
CID 173079645
(2R)-4-methyl-2-[(2R)-oxolan-2-yl]-2H-furan-5-one
CID 134856242
(1S,4R,8S)-4,8-dimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,9-dione
CID 177420299
2-methyl-1,3-dioxaspiro[4.4]nonan-4-one
CID 131851932
5-methoxy-5-methyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyran-6-one
CID 100976532
2-(oxiran-2-yl)oxolane
CID 18759351

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]dioxin-2-one?
The IUPAC name of 3,3-dimethyl-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]dioxin-2-one (CID 102506246) is 3,3-dimethyl-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]dioxin-2-one.
What is the SMILES notation for 3,3-dimethyl-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]dioxin-2-one?
The canonical SMILES for 3,3-dimethyl-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]dioxin-2-one is CC1(C)OC2OCCCC2OC1=O.
What is the InChIKey of 3,3-dimethyl-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]dioxin-2-one?
The InChIKey is VVSILIRGQDYOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-9(2)8(10)12-6-4-3-5-11-7(6)13-9/h6-7H,3-5H2,1-2H3.
What are the key properties of 3,3-dimethyl-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]dioxin-2-one?
3,3-dimethyl-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]dioxin-2-one has a molecular weight of 186.21 g/mol, XLogP of 0.84, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]dioxin-2-one is sourced from PubChem (CID 102506246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).