2,2,7-trimethyl-4-(2-methyl-1,3-dioxolan-4-yl)-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one

C13H20O6 — CID 59716398

IUPAC2,2,7-trimethyl-4-(2-methyl-1,3-dioxolan-4-yl)-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
SMILESCC1OCC(C2OC(C)(C)OC3C(C)C(=O)OC23)O1
InChIInChI=1S/C13H20O6/c1-6-9-11(17-12(6)14)10(19-13(3,4)18-9)8-5-15-7(2)16-8/h6-11H,5H2,1-4H3
InChIKeyPQEMTXHYUOTGKQ-UHFFFAOYSA-N
MW272.30 g/mol
LogP0.83
Rot. Bonds1

About 2,2,7-trimethyl-4-(2-methyl-1,3-dioxolan-4-yl)-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one

2,2,7-trimethyl-4-(2-methyl-1,3-dioxolan-4-yl)-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one (PubChem CID 59716398) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2,2,7-trimethyl-4-(2-methyl-1,3-dioxolan-4-yl)-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one.

Molecular Properties

Compound Name2,2,7-trimethyl-4-(2-methyl-1,3-dioxolan-4-yl)-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
PubChem CID59716398
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name2,2,7-trimethyl-4-(2-methyl-1,3-dioxolan-4-yl)-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
SMILESCC1OCC(C2OC(C)(C)OC3C(C)C(=O)OC23)O1
InChIInChI=1S/C13H20O6/c1-6-9-11(17-12(6)14)10(19-13(3,4)18-9)8-5-15-7(2)16-8/h6-11H,5H2,1-4H3
InChIKeyPQEMTXHYUOTGKQ-UHFFFAOYSA-N
XLogP0.83
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,7-trimethyl-4-(2-methyl-1,3-dioxolan-4-yl)-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one?
The IUPAC name of 2,2,7-trimethyl-4-(2-methyl-1,3-dioxolan-4-yl)-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one (CID 59716398) is 2,2,7-trimethyl-4-(2-methyl-1,3-dioxolan-4-yl)-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one.
What is the SMILES notation for 2,2,7-trimethyl-4-(2-methyl-1,3-dioxolan-4-yl)-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one?
The canonical SMILES for 2,2,7-trimethyl-4-(2-methyl-1,3-dioxolan-4-yl)-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one is CC1OCC(C2OC(C)(C)OC3C(C)C(=O)OC23)O1.
What is the InChIKey of 2,2,7-trimethyl-4-(2-methyl-1,3-dioxolan-4-yl)-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one?
The InChIKey is PQEMTXHYUOTGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6/c1-6-9-11(17-12(6)14)10(19-13(3,4)18-9)8-5-15-7(2)16-8/h6-11H,5H2,1-4H3.
What are the key properties of 2,2,7-trimethyl-4-(2-methyl-1,3-dioxolan-4-yl)-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one?
2,2,7-trimethyl-4-(2-methyl-1,3-dioxolan-4-yl)-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one has a molecular weight of 272.30 g/mol, XLogP of 0.83, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,7-trimethyl-4-(2-methyl-1,3-dioxolan-4-yl)-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one is sourced from PubChem (CID 59716398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).