(3aS,6aS)-3a-tert-butyl-2,2-dimethyl-6,6a-dihydro-4H-cyclopenta[d][1,3]dioxol-5-one

C12H20O3 — CID 123239841

IUPAC(3aS,6aS)-3a-tert-butyl-2,2-dimethyl-6,6a-dihydro-4H-cyclopenta[d][1,3]dioxol-5-one
SMILESCC1(C)O[C@H]2CC(=O)C[C@@]2(C(C)(C)C)O1
InChIInChI=1S/C12H20O3/c1-10(2,3)12-7-8(13)6-9(12)14-11(4,5)15-12/h9H,6-7H2,1-5H3/t9-,12+/m0/s1
InChIKeyWUODHIFHXKHEQH-JOYOIKCWSA-N
MW212.29 g/mol
LogP2.29
Rot. Bonds

About (3aS,6aS)-3a-tert-butyl-2,2-dimethyl-6,6a-dihydro-4H-cyclopenta[d][1,3]dioxol-5-one

(3aS,6aS)-3a-tert-butyl-2,2-dimethyl-6,6a-dihydro-4H-cyclopenta[d][1,3]dioxol-5-one (PubChem CID 123239841) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (3aS,6aS)-3a-tert-butyl-2,2-dimethyl-6,6a-dihydro-4H-cyclopenta[d][1,3]dioxol-5-one.

Molecular Properties

Compound Name(3aS,6aS)-3a-tert-butyl-2,2-dimethyl-6,6a-dihydro-4H-cyclopenta[d][1,3]dioxol-5-one
PubChem CID123239841
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(3aS,6aS)-3a-tert-butyl-2,2-dimethyl-6,6a-dihydro-4H-cyclopenta[d][1,3]dioxol-5-one
SMILESCC1(C)O[C@H]2CC(=O)C[C@@]2(C(C)(C)C)O1
InChIInChI=1S/C12H20O3/c1-10(2,3)12-7-8(13)6-9(12)14-11(4,5)15-12/h9H,6-7H2,1-5H3/t9-,12+/m0/s1
InChIKeyWUODHIFHXKHEQH-JOYOIKCWSA-N
XLogP2.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3a-tert-butyl-2,2-dimethyl-6,6a-dihydro-4H-cyclopenta[d][1,3]dioxol-5-one?
The IUPAC name of (3aS,6aS)-3a-tert-butyl-2,2-dimethyl-6,6a-dihydro-4H-cyclopenta[d][1,3]dioxol-5-one (CID 123239841) is (3aS,6aS)-3a-tert-butyl-2,2-dimethyl-6,6a-dihydro-4H-cyclopenta[d][1,3]dioxol-5-one.
What is the SMILES notation for (3aS,6aS)-3a-tert-butyl-2,2-dimethyl-6,6a-dihydro-4H-cyclopenta[d][1,3]dioxol-5-one?
The canonical SMILES for (3aS,6aS)-3a-tert-butyl-2,2-dimethyl-6,6a-dihydro-4H-cyclopenta[d][1,3]dioxol-5-one is CC1(C)O[C@H]2CC(=O)C[C@@]2(C(C)(C)C)O1.
What is the InChIKey of (3aS,6aS)-3a-tert-butyl-2,2-dimethyl-6,6a-dihydro-4H-cyclopenta[d][1,3]dioxol-5-one?
The InChIKey is WUODHIFHXKHEQH-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H20O3/c1-10(2,3)12-7-8(13)6-9(12)14-11(4,5)15-12/h9H,6-7H2,1-5H3/t9-,12+/m0/s1.
What are the key properties of (3aS,6aS)-3a-tert-butyl-2,2-dimethyl-6,6a-dihydro-4H-cyclopenta[d][1,3]dioxol-5-one?
(3aS,6aS)-3a-tert-butyl-2,2-dimethyl-6,6a-dihydro-4H-cyclopenta[d][1,3]dioxol-5-one has a molecular weight of 212.29 g/mol, XLogP of 2.29, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3a-tert-butyl-2,2-dimethyl-6,6a-dihydro-4H-cyclopenta[d][1,3]dioxol-5-one is sourced from PubChem (CID 123239841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).