2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one

C8H12O4 — CID 154456632

IUPAC2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
SMILESCC1(C)OCC2OC(=O)CC2O1
InChIInChI=1S/C8H12O4/c1-8(2)10-4-6-5(12-8)3-7(9)11-6/h5-6H,3-4H2,1-2H3
InChIKeyOGCNHZSAJLLQQJ-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.45
Rot. Bonds

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

2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one (PubChem CID 154456632) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one.

Molecular Properties

Compound Name2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
PubChem CID154456632
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
SMILESCC1(C)OCC2OC(=O)CC2O1
InChIInChI=1S/C8H12O4/c1-8(2)10-4-6-5(12-8)3-7(9)11-6/h5-6H,3-4H2,1-2H3
InChIKeyOGCNHZSAJLLQQJ-UHFFFAOYSA-N
XLogP0.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one?
The IUPAC name of 2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one (CID 154456632) is 2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one.
What is the SMILES notation for 2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one?
The canonical SMILES for 2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one is CC1(C)OCC2OC(=O)CC2O1.
What is the InChIKey of 2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one?
The InChIKey is OGCNHZSAJLLQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-8(2)10-4-6-5(12-8)3-7(9)11-6/h5-6H,3-4H2,1-2H3.
What are the key properties of 2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one?
2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one has a molecular weight of 172.18 g/mol, XLogP of 0.45, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one is sourced from PubChem (CID 154456632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).