(3aR,6aR)-2,2-dimethyl-6-(trifluoromethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one

C9H9F3O3 — CID 101377347

IUPAC(3aR,6aR)-2,2-dimethyl-6-(trifluoromethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
SMILESCC1(C)O[C@@H]2C(C(F)(F)F)=CC(=O)[C@@H]2O1
InChIInChI=1S/C9H9F3O3/c1-8(2)14-6-4(9(10,11)12)3-5(13)7(6)15-8/h3,6-7H,1-2H3/t6-,7+/m1/s1
InChIKeySHOQSWQRSWYMCJ-RQJHMYQMSA-N
MW222.16 g/mol
LogP1.58
Rot. Bonds

About (3aR,6aR)-2,2-dimethyl-6-(trifluoromethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one

(3aR,6aR)-2,2-dimethyl-6-(trifluoromethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one (PubChem CID 101377347) has the molecular formula C9H9F3O3 and a molecular weight of 222.16 g/mol. Its IUPAC name is (3aR,6aR)-2,2-dimethyl-6-(trifluoromethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aR,6aR)-2,2-dimethyl-6-(trifluoromethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
PubChem CID101377347
Molecular FormulaC9H9F3O3
Molecular Weight222.16 g/mol
Exact Mass222.05
IUPAC Name(3aR,6aR)-2,2-dimethyl-6-(trifluoromethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
SMILESCC1(C)O[C@@H]2C(C(F)(F)F)=CC(=O)[C@@H]2O1
InChIInChI=1S/C9H9F3O3/c1-8(2)14-6-4(9(10,11)12)3-5(13)7(6)15-8/h3,6-7H,1-2H3/t6-,7+/m1/s1
InChIKeySHOQSWQRSWYMCJ-RQJHMYQMSA-N
XLogP1.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.16
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,6aR)-2,2-dimethyl-6-(trifluoromethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one with MolForge

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Related Compounds

(3aR,6aR)-2,2-dimethyl-2H,3aH,4H,6aH-cyclopenta(d)(1,3)dioxol-4-one
CID 10997245
(3aS,6aS)-3a,6a-dihydro-2,2-dimethyl-4H-cyclopenta-1,3-dioxol-4-one
CID 10154155
2,2-dimethyl-3aH-cyclopenta[d][1,3]dioxol-4(6aH)-one
CID 13700992
(6aR)-6-ethyl-5-fluoro-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
CID 124196164
(3aR,6aR)-6-ethyl-5-fluoro-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
CID 134195798
(3aS,6aS)-2,2,6-trimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
CID 11147943
(3aR,6aR)-2,2,5-trimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
CID 11252227
(3aS,6aS)-2,2,5-trimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
CID 11480669
(3aR,6aR)-2,2,6-trimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
CID 13700994
6-Ethyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
CID 13700995
(3aR,6aR)-6-methylspiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one
CID 15748485
(3aR,6aR)-6-ethylspiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one
CID 15748486

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2,2-dimethyl-6-(trifluoromethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one?
The IUPAC name of (3aR,6aR)-2,2-dimethyl-6-(trifluoromethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one (CID 101377347) is (3aR,6aR)-2,2-dimethyl-6-(trifluoromethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one.
What is the SMILES notation for (3aR,6aR)-2,2-dimethyl-6-(trifluoromethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one?
The canonical SMILES for (3aR,6aR)-2,2-dimethyl-6-(trifluoromethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one is CC1(C)O[C@@H]2C(C(F)(F)F)=CC(=O)[C@@H]2O1.
What is the InChIKey of (3aR,6aR)-2,2-dimethyl-6-(trifluoromethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one?
The InChIKey is SHOQSWQRSWYMCJ-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H9F3O3/c1-8(2)14-6-4(9(10,11)12)3-5(13)7(6)15-8/h3,6-7H,1-2H3/t6-,7+/m1/s1.
What are the key properties of (3aR,6aR)-2,2-dimethyl-6-(trifluoromethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one?
(3aR,6aR)-2,2-dimethyl-6-(trifluoromethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one has a molecular weight of 222.16 g/mol, XLogP of 1.58, 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-dimethyl-6-(trifluoromethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one is sourced from PubChem (CID 101377347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).