(3aR,5R,6aS)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one

C13H20O6 — CID 135079188

IUPAC(3aR,5R,6aS)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one
SMILESCC1(C)OCC(C[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3C2=O)O1
InChIInChI=1S/C13H20O6/c1-12(2)15-6-7(17-12)5-8-9(14)10-11(16-8)19-13(3,4)18-10/h7-8,10-11H,5-6H2,1-4H3/t7?,8-,10-,11-/m1/s1
InChIKeyAAGPUAJECWLLIS-QGPDOHACSA-N
MW272.30 g/mol
LogP0.97
Rot. Bonds2

About (3aR,5R,6aS)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one

(3aR,5R,6aS)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one (PubChem CID 135079188) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is (3aR,5R,6aS)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one.

Molecular Properties

Compound Name(3aR,5R,6aS)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one
PubChem CID135079188
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name(3aR,5R,6aS)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one
SMILESCC1(C)OCC(C[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3C2=O)O1
InChIInChI=1S/C13H20O6/c1-12(2)15-6-7(17-12)5-8-9(14)10-11(16-8)19-13(3,4)18-10/h7-8,10-11H,5-6H2,1-4H3/t7?,8-,10-,11-/m1/s1
InChIKeyAAGPUAJECWLLIS-QGPDOHACSA-N
XLogP0.97
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,5R,6aS)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6aS)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one?
The IUPAC name of (3aR,5R,6aS)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one (CID 135079188) is (3aR,5R,6aS)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one.
What is the SMILES notation for (3aR,5R,6aS)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one?
The canonical SMILES for (3aR,5R,6aS)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one is CC1(C)OCC(C[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3C2=O)O1.
What is the InChIKey of (3aR,5R,6aS)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one?
The InChIKey is AAGPUAJECWLLIS-QGPDOHACSA-N. The full InChI is InChI=1S/C13H20O6/c1-12(2)15-6-7(17-12)5-8-9(14)10-11(16-8)19-13(3,4)18-10/h7-8,10-11H,5-6H2,1-4H3/t7?,8-,10-,11-/m1/s1.
What are the key properties of (3aR,5R,6aS)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one?
(3aR,5R,6aS)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one has a molecular weight of 272.30 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6aS)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one is sourced from PubChem (CID 135079188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).