(3aR,5S,6aR)-2,2-dimethyl-5-(2-oxopropyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one

C11H16O4 — CID 58114282

IUPAC(3aR,5S,6aR)-2,2-dimethyl-5-(2-oxopropyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
SMILESCC(=O)C[C@@H]1C[C@H]2OC(C)(C)O[C@H]2C1=O
InChIInChI=1S/C11H16O4/c1-6(12)4-7-5-8-10(9(7)13)15-11(2,3)14-8/h7-8,10H,4-5H2,1-3H3/t7-,8-,10-/m1/s1
InChIKeyYCWNYWCXUDKMIR-NQMVMOMDSA-N
MW212.24 g/mol
LogP1.07
Rot. Bonds2

About (3aR,5S,6aR)-2,2-dimethyl-5-(2-oxopropyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one

(3aR,5S,6aR)-2,2-dimethyl-5-(2-oxopropyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one (PubChem CID 58114282) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (3aR,5S,6aR)-2,2-dimethyl-5-(2-oxopropyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aR,5S,6aR)-2,2-dimethyl-5-(2-oxopropyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
PubChem CID58114282
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(3aR,5S,6aR)-2,2-dimethyl-5-(2-oxopropyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
SMILESCC(=O)C[C@@H]1C[C@H]2OC(C)(C)O[C@H]2C1=O
InChIInChI=1S/C11H16O4/c1-6(12)4-7-5-8-10(9(7)13)15-11(2,3)14-8/h7-8,10H,4-5H2,1-3H3/t7-,8-,10-/m1/s1
InChIKeyYCWNYWCXUDKMIR-NQMVMOMDSA-N
XLogP1.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,5S,6aR)-2,2-dimethyl-5-(2-oxopropyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one 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 (3aR,5S,6aR)-2,2-dimethyl-5-(2-oxopropyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
The IUPAC name of (3aR,5S,6aR)-2,2-dimethyl-5-(2-oxopropyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one (CID 58114282) is (3aR,5S,6aR)-2,2-dimethyl-5-(2-oxopropyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one.
What is the SMILES notation for (3aR,5S,6aR)-2,2-dimethyl-5-(2-oxopropyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
The canonical SMILES for (3aR,5S,6aR)-2,2-dimethyl-5-(2-oxopropyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one is CC(=O)C[C@@H]1C[C@H]2OC(C)(C)O[C@H]2C1=O.
What is the InChIKey of (3aR,5S,6aR)-2,2-dimethyl-5-(2-oxopropyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
The InChIKey is YCWNYWCXUDKMIR-NQMVMOMDSA-N. The full InChI is InChI=1S/C11H16O4/c1-6(12)4-7-5-8-10(9(7)13)15-11(2,3)14-8/h7-8,10H,4-5H2,1-3H3/t7-,8-,10-/m1/s1.
What are the key properties of (3aR,5S,6aR)-2,2-dimethyl-5-(2-oxopropyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
(3aR,5S,6aR)-2,2-dimethyl-5-(2-oxopropyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one has a molecular weight of 212.24 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6aR)-2,2-dimethyl-5-(2-oxopropyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one is sourced from PubChem (CID 58114282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).