1-[(3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethanone

C11H18O3 — CID 59059709

IUPAC1-[(3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethanone
SMILESCC(=O)[C@H]1C[C@@H](C)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C11H18O3/c1-6-5-8(7(2)12)10-9(6)13-11(3,4)14-10/h6,8-10H,5H2,1-4H3/t6-,8-,9+,10-/m1/s1
InChIKeyADLJXCSVLRIHCI-SFKDOBOXSA-N
MW198.26 g/mol
LogP1.75
Rot. Bonds1

About 1-[(3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethanone

1-[(3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethanone (PubChem CID 59059709) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 1-[(3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethanone.

Molecular Properties

Compound Name1-[(3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethanone
PubChem CID59059709
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name1-[(3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethanone
SMILESCC(=O)[C@H]1C[C@@H](C)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C11H18O3/c1-6-5-8(7(2)12)10-9(6)13-11(3,4)14-10/h6,8-10H,5H2,1-4H3/t6-,8-,9+,10-/m1/s1
InChIKeyADLJXCSVLRIHCI-SFKDOBOXSA-N
XLogP1.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethanone?
The IUPAC name of 1-[(3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethanone (CID 59059709) is 1-[(3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethanone.
What is the SMILES notation for 1-[(3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethanone?
The canonical SMILES for 1-[(3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethanone is CC(=O)[C@H]1C[C@@H](C)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of 1-[(3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethanone?
The InChIKey is ADLJXCSVLRIHCI-SFKDOBOXSA-N. The full InChI is InChI=1S/C11H18O3/c1-6-5-8(7(2)12)10-9(6)13-11(3,4)14-10/h6,8-10H,5H2,1-4H3/t6-,8-,9+,10-/m1/s1.
What are the key properties of 1-[(3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethanone?
1-[(3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethanone has a molecular weight of 198.26 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethanone is sourced from PubChem (CID 59059709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).