4-[(5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-2-one

C11H18O4 — CID 70790217

IUPAC4-[(5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-2-one
SMILESCC(=O)CC[C@@H]1C[C@H]2OC(C)(C)OC2O1
InChIInChI=1S/C11H18O4/c1-7(12)4-5-8-6-9-10(13-8)15-11(2,3)14-9/h8-10H,4-6H2,1-3H3/t8-,9-,10?/m1/s1
InChIKeyIFLMLTIUASSALL-MGRQHWMJSA-N
MW214.26 g/mol
LogP1.62
Rot. Bonds3

About 4-[(5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-2-one

4-[(5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-2-one (PubChem CID 70790217) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 4-[(5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-2-one.

Molecular Properties

Compound Name4-[(5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-2-one
PubChem CID70790217
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name4-[(5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-2-one
SMILESCC(=O)CC[C@@H]1C[C@H]2OC(C)(C)OC2O1
InChIInChI=1S/C11H18O4/c1-7(12)4-5-8-6-9-10(13-8)15-11(2,3)14-9/h8-10H,4-6H2,1-3H3/t8-,9-,10?/m1/s1
InChIKeyIFLMLTIUASSALL-MGRQHWMJSA-N
XLogP1.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-2-one?
The IUPAC name of 4-[(5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-2-one (CID 70790217) is 4-[(5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-2-one.
What is the SMILES notation for 4-[(5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-2-one?
The canonical SMILES for 4-[(5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-2-one is CC(=O)CC[C@@H]1C[C@H]2OC(C)(C)OC2O1.
What is the InChIKey of 4-[(5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-2-one?
The InChIKey is IFLMLTIUASSALL-MGRQHWMJSA-N. The full InChI is InChI=1S/C11H18O4/c1-7(12)4-5-8-6-9-10(13-8)15-11(2,3)14-9/h8-10H,4-6H2,1-3H3/t8-,9-,10?/m1/s1.
What are the key properties of 4-[(5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-2-one?
4-[(5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-2-one has a molecular weight of 214.26 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-2-one is sourced from PubChem (CID 70790217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).