1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]ethanone

C9H12O4 — CID 135045935

IUPAC1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]ethanone
SMILESCC(=O)C1=C[C@H]2OC(C)(C)O[C@H]2O1
InChIInChI=1S/C9H12O4/c1-5(10)6-4-7-8(11-6)13-9(2,3)12-7/h4,7-8H,1-3H3/t7-,8-/m1/s1
InChIKeyZUFLQBSDTVBMNB-HTQZYQBOSA-N
MW184.19 g/mol
LogP0.97
Rot. Bonds1

About 1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]ethanone

1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]ethanone (PubChem CID 135045935) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]ethanone.

Molecular Properties

Compound Name1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]ethanone
PubChem CID135045935
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]ethanone
SMILESCC(=O)C1=C[C@H]2OC(C)(C)O[C@H]2O1
InChIInChI=1S/C9H12O4/c1-5(10)6-4-7-8(11-6)13-9(2,3)12-7/h4,7-8H,1-3H3/t7-,8-/m1/s1
InChIKeyZUFLQBSDTVBMNB-HTQZYQBOSA-N
XLogP0.97
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]ethanone?
The IUPAC name of 1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]ethanone (CID 135045935) is 1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]ethanone.
What is the SMILES notation for 1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]ethanone?
The canonical SMILES for 1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]ethanone is CC(=O)C1=C[C@H]2OC(C)(C)O[C@H]2O1.
What is the InChIKey of 1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]ethanone?
The InChIKey is ZUFLQBSDTVBMNB-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H12O4/c1-5(10)6-4-7-8(11-6)13-9(2,3)12-7/h4,7-8H,1-3H3/t7-,8-/m1/s1.
What are the key properties of 1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]ethanone?
1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]ethanone has a molecular weight of 184.19 g/mol, XLogP of 0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]ethanone is sourced from PubChem (CID 135045935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).