2-tert-butyl-6-methylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]-4-one

C15H22O3 — CID 548809

IUPAC2-tert-butyl-6-methylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]-4-one
SMILESCC1OC(C(C)(C)C)OC(=O)C12CC1C=CC2C1
InChIInChI=1S/C15H22O3/c1-9-15(8-10-5-6-11(15)7-10)12(16)18-13(17-9)14(2,3)4/h5-6,9-11,13H,7-8H2,1-4H3
InChIKeyBMSLBRWROXRJRO-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.90
Rot. Bonds

About 2-tert-butyl-6-methylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]-4-one

2-tert-butyl-6-methylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]-4-one (PubChem CID 548809) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-tert-butyl-6-methylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]-4-one.

Molecular Properties

Compound Name2-tert-butyl-6-methylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]-4-one
PubChem CID548809
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name2-tert-butyl-6-methylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]-4-one
SMILESCC1OC(C(C)(C)C)OC(=O)C12CC1C=CC2C1
InChIInChI=1S/C15H22O3/c1-9-15(8-10-5-6-11(15)7-10)12(16)18-13(17-9)14(2,3)4/h5-6,9-11,13H,7-8H2,1-4H3
InChIKeyBMSLBRWROXRJRO-UHFFFAOYSA-N
XLogP2.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,3'aS,4R,5R,7'aR)-3',3',6'-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3a,4,5,7a-tetrahydro-1H-indene]-3-one
CID 122388613
(+)-Palmosalide C
CID 10955901
(1S,3'aR,4R,5R,7'aS)-3',3',6'-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3a,4,5,7a-tetrahydro-1H-indene]-3-one
CID 15884892
(1'S,3S,3aS,5'R,7R,7aR)-3a,7,7a-trimethylspiro[1,2,6,7-tetrahydroindene-3,4'-2,6-dioxabicyclo[3.1.0]hexane]-3'-one
CID 132528484
9,9,12-Trimethyl-8,10-dioxadispiro[4.0.56.45]pentadec-13-ene-7,11-dione
CID 68723030
2',2'-Dimethyl-spiro[bicyclo[2.2.1]hept-5-ene-2,5'-[1,3]dioxane]-4',6'-dione
CID 44543507
(3aS,7aS)-2',2',7a-trimethyl-7-methylidenespiro[1,3,3a,6-tetrahydroindene-2,5'-1,3-dioxane]-4',6'-dione
CID 101916612
methyl (1S,2R,4S)-2-(1-hydroxypropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134980156
methyl (1S,2S,4S)-2-(1-hydroxypropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134991835
Spiro[1,2-dioxolane-4,5'-bicyclo[2.2.1]hept-2-en]-3-one, 5-isopropyl-
CID 548697
Spirobicyclo[2.2.1]hept-2-ene-5,3'-oxetan-2-'one, 4'beta-methyl-
CID 548764
Spiro(6-t-butyl-2-methyl-1,3-dioxan-4-one)5.2'(bicyclo[2.2.1]hept-5'-ene)
CID 548768

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-methylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]-4-one?
The IUPAC name of 2-tert-butyl-6-methylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]-4-one (CID 548809) is 2-tert-butyl-6-methylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]-4-one.
What is the SMILES notation for 2-tert-butyl-6-methylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]-4-one?
The canonical SMILES for 2-tert-butyl-6-methylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]-4-one is CC1OC(C(C)(C)C)OC(=O)C12CC1C=CC2C1.
What is the InChIKey of 2-tert-butyl-6-methylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]-4-one?
The InChIKey is BMSLBRWROXRJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-9-15(8-10-5-6-11(15)7-10)12(16)18-13(17-9)14(2,3)4/h5-6,9-11,13H,7-8H2,1-4H3.
What are the key properties of 2-tert-butyl-6-methylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]-4-one?
2-tert-butyl-6-methylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]-4-one has a molecular weight of 250.34 g/mol, XLogP of 2.90, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-methylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]-4-one is sourced from PubChem (CID 548809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).