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

C9H14O3 — CID 59031733

IUPAC(3aR,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
SMILESCC1C[C@H]2OC(C)(C)O[C@H]2C1=O
InChIInChI=1S/C9H14O3/c1-5-4-6-8(7(5)10)12-9(2,3)11-6/h5-6,8H,4H2,1-3H3/t5?,6-,8-/m1/s1
InChIKeyMODLTROOLMZZCE-KYVYOHOSSA-N
MW170.21 g/mol
LogP1.12
Rot. Bonds

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

(3aR,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one (PubChem CID 59031733) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (3aR,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aR,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
PubChem CID59031733
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(3aR,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
SMILESCC1C[C@H]2OC(C)(C)O[C@H]2C1=O
InChIInChI=1S/C9H14O3/c1-5-4-6-8(7(5)10)12-9(2,3)11-6/h5-6,8H,4H2,1-3H3/t5?,6-,8-/m1/s1
InChIKeyMODLTROOLMZZCE-KYVYOHOSSA-N
XLogP1.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,6aR)-2,2,5-trimethyl-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,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
The IUPAC name of (3aR,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one (CID 59031733) is (3aR,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one.
What is the SMILES notation for (3aR,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
The canonical SMILES for (3aR,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one is CC1C[C@H]2OC(C)(C)O[C@H]2C1=O.
What is the InChIKey of (3aR,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
The InChIKey is MODLTROOLMZZCE-KYVYOHOSSA-N. The full InChI is InChI=1S/C9H14O3/c1-5-4-6-8(7(5)10)12-9(2,3)11-6/h5-6,8H,4H2,1-3H3/t5?,6-,8-/m1/s1.
What are the key properties of (3aR,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
(3aR,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one has a molecular weight of 170.21 g/mol, XLogP of 1.12, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one is sourced from PubChem (CID 59031733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).