(3aR,6aR)-6-ethylspiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one

C13H18O3 — CID 15748486

IUPAC(3aR,6aR)-6-ethylspiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one
SMILESCCC1=CC(=O)[C@@H]2OC3(CCCCC3)O[C@H]12
InChIInChI=1S/C13H18O3/c1-2-9-8-10(14)12-11(9)15-13(16-12)6-4-3-5-7-13/h8,11-12H,2-7H2,1H3/t11-,12+/m1/s1
InChIKeyGTDNOORCMRWRIX-NEPJUHHUSA-N
MW222.28 g/mol
LogP2.35
Rot. Bonds1

About (3aR,6aR)-6-ethylspiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one

(3aR,6aR)-6-ethylspiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one (PubChem CID 15748486) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (3aR,6aR)-6-ethylspiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name(3aR,6aR)-6-ethylspiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one
PubChem CID15748486
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(3aR,6aR)-6-ethylspiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one
SMILESCCC1=CC(=O)[C@@H]2OC3(CCCCC3)O[C@H]12
InChIInChI=1S/C13H18O3/c1-2-9-8-10(14)12-11(9)15-13(16-12)6-4-3-5-7-13/h8,11-12H,2-7H2,1H3/t11-,12+/m1/s1
InChIKeyGTDNOORCMRWRIX-NEPJUHHUSA-N
XLogP2.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,6aR)-6-ethylspiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one with MolForge

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Related Compounds

5-Fluorospiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one
CID 21611262
(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
(3aR,7aR)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole-4,5-dione
CID 134845624
(3aR,7aS)-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
CID 134856085
[(3aR,4S,7aR)-2,2,7-trimethyl-5-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl] acetate
CID 134860891
(3aR,6aR)-2,2-dimethyl-6-(trifluoromethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
CID 101377347
(1R,2R)-1,2-Dihydroxy-3-cyclopropen-5-one 1,2-Cyclohexyl Ketal
CID 11084740
(3aS,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
CID 11096724
(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

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-6-ethylspiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one?
The IUPAC name of (3aR,6aR)-6-ethylspiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one (CID 15748486) is (3aR,6aR)-6-ethylspiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one.
What is the SMILES notation for (3aR,6aR)-6-ethylspiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one?
The canonical SMILES for (3aR,6aR)-6-ethylspiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one is CCC1=CC(=O)[C@@H]2OC3(CCCCC3)O[C@H]12.
What is the InChIKey of (3aR,6aR)-6-ethylspiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one?
The InChIKey is GTDNOORCMRWRIX-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H18O3/c1-2-9-8-10(14)12-11(9)15-13(16-12)6-4-3-5-7-13/h8,11-12H,2-7H2,1H3/t11-,12+/m1/s1.
What are the key properties of (3aR,6aR)-6-ethylspiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one?
(3aR,6aR)-6-ethylspiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one has a molecular weight of 222.28 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-6-ethylspiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one is sourced from PubChem (CID 15748486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).