2,2-dimethyl-2'-methylidenespiro[4,7a-dihydro-3aH-1,3-benzodioxole-7,3'-cyclohexane]-1'-one

C15H20O3 — CID 102433197

IUPAC2,2-dimethyl-2'-methylidenespiro[4,7a-dihydro-3aH-1,3-benzodioxole-7,3'-cyclohexane]-1'-one
SMILESC=C1C(=O)CCCC12C=CCC1OC(C)(C)OC12
InChIInChI=1S/C15H20O3/c1-10-11(16)6-4-8-15(10)9-5-7-12-13(15)18-14(2,3)17-12/h5,9,12-13H,1,4,6-8H2,2-3H3
InChIKeyKXKZQTUWTOOXFE-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.76
Rot. Bonds

About 2,2-dimethyl-2'-methylidenespiro[4,7a-dihydro-3aH-1,3-benzodioxole-7,3'-cyclohexane]-1'-one

2,2-dimethyl-2'-methylidenespiro[4,7a-dihydro-3aH-1,3-benzodioxole-7,3'-cyclohexane]-1'-one (PubChem CID 102433197) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 2,2-dimethyl-2'-methylidenespiro[4,7a-dihydro-3aH-1,3-benzodioxole-7,3'-cyclohexane]-1'-one.

Molecular Properties

Compound Name2,2-dimethyl-2'-methylidenespiro[4,7a-dihydro-3aH-1,3-benzodioxole-7,3'-cyclohexane]-1'-one
PubChem CID102433197
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name2,2-dimethyl-2'-methylidenespiro[4,7a-dihydro-3aH-1,3-benzodioxole-7,3'-cyclohexane]-1'-one
SMILESC=C1C(=O)CCCC12C=CCC1OC(C)(C)OC12
InChIInChI=1S/C15H20O3/c1-10-11(16)6-4-8-15(10)9-5-7-12-13(15)18-14(2,3)17-12/h5,9,12-13H,1,4,6-8H2,2-3H3
InChIKeyKXKZQTUWTOOXFE-UHFFFAOYSA-N
XLogP2.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-2'-methylidenespiro[4,7a-dihydro-3aH-1,3-benzodioxole-7,3'-cyclohexane]-1'-one with MolForge

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Related Compounds

(3S)-3-methyl-2-methylidene-3-(4-trimethylsilylbut-3-ynyl)cyclohexan-1-one
CID 154721761
(3aR,4E,7S,15aS)-2,2,7,13-tetramethyl-9-methylidene-10,11-didehydro-6,7,8,12,13,14,15,15a-octahydro-3aH-cyclotetradeca[d][1,3]dioxole
CID 59721604
(8aS)-5,5,8a-trimethyl-1-methylidene-3,4,4a,6,7,8-hexahydronaphthalen-2-one
CID 10703503
(1S,10S,14S,23S)-12,12,25,25-tetramethyl-3,8,11,13,16,21,24,26-octaoxatricyclo[21.3.0.010,14]hexacosane-4,7,17,20-tetrone
CID 101078667
(6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 143329157
(3aS,6Z,8S,9aR)-8-hydroxy-2,2-dimethyl-4,8,9,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-5-one
CID 101414101
(3aS,7R,7aS)-7-hydroxy-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one
CID 102026058
(3aR,6R,7aS)-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one
CID 89321241
[(1R,2S,4R,8S,9S,12S)-14-acetyloxy-6,6,9-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-13(18),14,16-trien-16-yl] acetate
CID 22789102
(1R,2S,6R,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecane
CID 71019394
(3aR,8Z,9aS)-2,2,5-trimethyl-4,5,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxocine
CID 102432277
(3aR,8aR)-2,2-dimethyl-4,8a-dihydro-3aH-[1,3]dioxolo[4,5-c]oxepin-8-one
CID 11469474

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-2'-methylidenespiro[4,7a-dihydro-3aH-1,3-benzodioxole-7,3'-cyclohexane]-1'-one?
The IUPAC name of 2,2-dimethyl-2'-methylidenespiro[4,7a-dihydro-3aH-1,3-benzodioxole-7,3'-cyclohexane]-1'-one (CID 102433197) is 2,2-dimethyl-2'-methylidenespiro[4,7a-dihydro-3aH-1,3-benzodioxole-7,3'-cyclohexane]-1'-one.
What is the SMILES notation for 2,2-dimethyl-2'-methylidenespiro[4,7a-dihydro-3aH-1,3-benzodioxole-7,3'-cyclohexane]-1'-one?
The canonical SMILES for 2,2-dimethyl-2'-methylidenespiro[4,7a-dihydro-3aH-1,3-benzodioxole-7,3'-cyclohexane]-1'-one is C=C1C(=O)CCCC12C=CCC1OC(C)(C)OC12.
What is the InChIKey of 2,2-dimethyl-2'-methylidenespiro[4,7a-dihydro-3aH-1,3-benzodioxole-7,3'-cyclohexane]-1'-one?
The InChIKey is KXKZQTUWTOOXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-10-11(16)6-4-8-15(10)9-5-7-12-13(15)18-14(2,3)17-12/h5,9,12-13H,1,4,6-8H2,2-3H3.
What are the key properties of 2,2-dimethyl-2'-methylidenespiro[4,7a-dihydro-3aH-1,3-benzodioxole-7,3'-cyclohexane]-1'-one?
2,2-dimethyl-2'-methylidenespiro[4,7a-dihydro-3aH-1,3-benzodioxole-7,3'-cyclohexane]-1'-one has a molecular weight of 248.32 g/mol, XLogP of 2.76, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-2'-methylidenespiro[4,7a-dihydro-3aH-1,3-benzodioxole-7,3'-cyclohexane]-1'-one is sourced from PubChem (CID 102433197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).