(1'R,2S,4'R,5R)-2-tert-butylspiro[1,3-dioxolane-5,5'-bicyclo[2.2.1]hept-2-ene]-4-one

C13H18O3 — CID 11770048

IUPAC(1'R,2S,4'R,5R)-2-tert-butylspiro[1,3-dioxolane-5,5'-bicyclo[2.2.1]hept-2-ene]-4-one
SMILESCC(C)(C)[C@@H]1OC(=O)[C@]2(C[C@@H]3C=C[C@H]2C3)O1
InChIInChI=1S/C13H18O3/c1-12(2,3)11-15-10(14)13(16-11)7-8-4-5-9(13)6-8/h4-5,8-9,11H,6-7H2,1-3H3/t8-,9+,11-,13-/m1/s1
InChIKeyFYQOJIXQLOGAAT-INTNWOOBSA-N
MW222.28 g/mol
LogP2.27
Rot. Bonds

About (1'R,2S,4'R,5R)-2-tert-butylspiro[1,3-dioxolane-5,5'-bicyclo[2.2.1]hept-2-ene]-4-one

(1'R,2S,4'R,5R)-2-tert-butylspiro[1,3-dioxolane-5,5'-bicyclo[2.2.1]hept-2-ene]-4-one (PubChem CID 11770048) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (1'R,2S,4'R,5R)-2-tert-butylspiro[1,3-dioxolane-5,5'-bicyclo[2.2.1]hept-2-ene]-4-one.

Molecular Properties

Compound Name(1'R,2S,4'R,5R)-2-tert-butylspiro[1,3-dioxolane-5,5'-bicyclo[2.2.1]hept-2-ene]-4-one
PubChem CID11770048
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(1'R,2S,4'R,5R)-2-tert-butylspiro[1,3-dioxolane-5,5'-bicyclo[2.2.1]hept-2-ene]-4-one
SMILESCC(C)(C)[C@@H]1OC(=O)[C@]2(C[C@@H]3C=C[C@H]2C3)O1
InChIInChI=1S/C13H18O3/c1-12(2,3)11-15-10(14)13(16-11)7-8-4-5-9(13)6-8/h4-5,8-9,11H,6-7H2,1-3H3/t8-,9+,11-,13-/m1/s1
InChIKeyFYQOJIXQLOGAAT-INTNWOOBSA-N
XLogP2.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.27
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

2-tert-butyl-1,3-dioxaspiro[4.5]dec-7-en-4-one
CID 10608514
6-methylspiro[1,4-dioxane-3,5'-bicyclo[2.2.2]oct-2-ene]-2,5-dione
CID 166808783
(2R,3R,4R,6R)-6-tert-butyl-2,4-dimethyl-5,7-dioxaspiro[2.5]octan-8-one
CID 15362395
(4S,6S)-6-tert-butyl-3,3-dichloro-5,7-dioxaspiro[3.4]octane-2,8-dione
CID 102182327
2-(3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)propan-2-yl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21301418
(2R)-2-tert-butyl-6,6-dimethyl-1,3-dioxan-4-one
CID 14114159
2-tert-butyl-5,5,6-trimethyl-1,3-dioxan-4-one
CID 550947
(1R,4R,5S)-spiro[bicyclo[2.2.1]hept-2-ene-5,3'-pyrrolidine]-2'-one
CID 100933181
ethyl (E)-3-[(2R,5S,6S,9R)-2-tert-butyl-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-1,3-dioxaspiro[4.5]dec-7-en-6-yl]-2-methylprop-2-enoate
CID 100914432
(2R,4R,6R)-6-tert-butyl-1,2,4-trimethyl-5,7-dioxaspiro[2.5]octan-8-one
CID 15362390
(2S,5S)-2-tert-butyl-5-(cyclohexen-1-yl)-5-phenyl-1,3-dioxolan-4-one
CID 10542245
(2S,5R)-2-tert-butyl-5-methyl-5-prop-2-enyl-1,3-dioxolan-4-one
CID 11030787

Frequently Asked Questions

What is the IUPAC name of (1'R,2S,4'R,5R)-2-tert-butylspiro[1,3-dioxolane-5,5'-bicyclo[2.2.1]hept-2-ene]-4-one?
The IUPAC name of (1'R,2S,4'R,5R)-2-tert-butylspiro[1,3-dioxolane-5,5'-bicyclo[2.2.1]hept-2-ene]-4-one (CID 11770048) is (1'R,2S,4'R,5R)-2-tert-butylspiro[1,3-dioxolane-5,5'-bicyclo[2.2.1]hept-2-ene]-4-one.
What is the SMILES notation for (1'R,2S,4'R,5R)-2-tert-butylspiro[1,3-dioxolane-5,5'-bicyclo[2.2.1]hept-2-ene]-4-one?
The canonical SMILES for (1'R,2S,4'R,5R)-2-tert-butylspiro[1,3-dioxolane-5,5'-bicyclo[2.2.1]hept-2-ene]-4-one is CC(C)(C)[C@@H]1OC(=O)[C@]2(C[C@@H]3C=C[C@H]2C3)O1.
What is the InChIKey of (1'R,2S,4'R,5R)-2-tert-butylspiro[1,3-dioxolane-5,5'-bicyclo[2.2.1]hept-2-ene]-4-one?
The InChIKey is FYQOJIXQLOGAAT-INTNWOOBSA-N. The full InChI is InChI=1S/C13H18O3/c1-12(2,3)11-15-10(14)13(16-11)7-8-4-5-9(13)6-8/h4-5,8-9,11H,6-7H2,1-3H3/t8-,9+,11-,13-/m1/s1.
What are the key properties of (1'R,2S,4'R,5R)-2-tert-butylspiro[1,3-dioxolane-5,5'-bicyclo[2.2.1]hept-2-ene]-4-one?
(1'R,2S,4'R,5R)-2-tert-butylspiro[1,3-dioxolane-5,5'-bicyclo[2.2.1]hept-2-ene]-4-one has a molecular weight of 222.28 g/mol, XLogP of 2.27, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2S,4'R,5R)-2-tert-butylspiro[1,3-dioxolane-5,5'-bicyclo[2.2.1]hept-2-ene]-4-one is sourced from PubChem (CID 11770048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).