3-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylcyclopentan-1-one

C15H20O3 — CID 71813619

IUPAC3-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylcyclopentan-1-one
SMILESCC1C(=O)CCC1C1=CC=C[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C15H20O3/c1-9-10(7-8-12(9)16)11-5-4-6-13-14(11)18-15(2,3)17-13/h4-6,9-10,13-14H,7-8H2,1-3H3/t9?,10?,13-,14+/m0/s1
InChIKeyWFSNKPXECFMERA-GSNUKPDKSA-N
MW248.32 g/mol
LogP2.62
Rot. Bonds1

About 3-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylcyclopentan-1-one

3-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylcyclopentan-1-one (PubChem CID 71813619) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 3-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylcyclopentan-1-one.

Molecular Properties

Compound Name3-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylcyclopentan-1-one
PubChem CID71813619
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name3-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylcyclopentan-1-one
SMILESCC1C(=O)CCC1C1=CC=C[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C15H20O3/c1-9-10(7-8-12(9)16)11-5-4-6-13-14(11)18-15(2,3)17-13/h4-6,9-10,13-14H,7-8H2,1-3H3/t9?,10?,13-,14+/m0/s1
InChIKeyWFSNKPXECFMERA-GSNUKPDKSA-N
XLogP2.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylcyclopentan-1-one with MolForge

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Related Compounds

6-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylhept-2-en-4-one
CID 139256436
(1S,2R,6S,9S)-4,4-dimethyl-3,5-dioxatetracyclo[7.5.0.01,11.02,6]tetradec-7-en-10-one
CID 71813620
(1R,2R,6S,9S)-4,4,11-trimethyl-3,5-dioxatetracyclo[7.5.0.01,11.02,6]tetradec-7-en-10-one
CID 71813622
13-Methylspiro[1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 13769378
(8S,14S)-13-ethylspiro[1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 53991937
(8S,14S)-13-methylspiro[1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 54204936
(8'S,13'S,14'S)-2'-ethylspiro[1,3-dioxolane-2,3'-2,6,7,8,13,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 54416249
(8'S,13'S,14'S)-2'-methylspiro[1,3-dioxolane-2,3'-2,6,7,8,13,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 57001822
(13S)-13-methylspiro[1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 58952632
(3'aR,3'bS,11'aS)-11'a-methylspiro[1,3-dioxolane-2,7'-3,3a,3b,5,6,8,9,11-octahydro-2H-indeno[4,5-c]isochromene]-1'-one
CID 58952680
(8S,13S,14S)-13-ethylspiro[1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 67797707
(3'aR)-11'a-methylspiro[1,3-dioxolane-2,7'-3,3a,3b,5,6,8,9,11-octahydro-2H-indeno[4,5-c]isochromene]-1'-one
CID 70867850

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylcyclopentan-1-one?
The IUPAC name of 3-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylcyclopentan-1-one (CID 71813619) is 3-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylcyclopentan-1-one.
What is the SMILES notation for 3-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylcyclopentan-1-one?
The canonical SMILES for 3-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylcyclopentan-1-one is CC1C(=O)CCC1C1=CC=C[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of 3-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylcyclopentan-1-one?
The InChIKey is WFSNKPXECFMERA-GSNUKPDKSA-N. The full InChI is InChI=1S/C15H20O3/c1-9-10(7-8-12(9)16)11-5-4-6-13-14(11)18-15(2,3)17-13/h4-6,9-10,13-14H,7-8H2,1-3H3/t9?,10?,13-,14+/m0/s1.
What are the key properties of 3-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylcyclopentan-1-one?
3-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylcyclopentan-1-one has a molecular weight of 248.32 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylcyclopentan-1-one is sourced from PubChem (CID 71813619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).