(1S,2S,4R,5R)-1-(1,3-dioxolan-2-yl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C12H16O4 — CID 102330877

IUPAC(1S,2S,4R,5R)-1-(1,3-dioxolan-2-yl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC[C@@H]1C(=O)[C@H](C)[C@H]2C=C[C@]1(C1OCCO1)O2
InChIInChI=1S/C12H16O4/c1-7-9-3-4-12(16-9,8(2)10(7)13)11-14-5-6-15-11/h3-4,7-9,11H,5-6H2,1-2H3/t7-,8-,9-,12+/m1/s1
InChIKeyIOGHKUAUZBPBKY-HNBLOZHYSA-N
MW224.26 g/mol
LogP0.91
Rot. Bonds1

About (1S,2S,4R,5R)-1-(1,3-dioxolan-2-yl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1S,2S,4R,5R)-1-(1,3-dioxolan-2-yl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 102330877) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (1S,2S,4R,5R)-1-(1,3-dioxolan-2-yl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1S,2S,4R,5R)-1-(1,3-dioxolan-2-yl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID102330877
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(1S,2S,4R,5R)-1-(1,3-dioxolan-2-yl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC[C@@H]1C(=O)[C@H](C)[C@H]2C=C[C@]1(C1OCCO1)O2
InChIInChI=1S/C12H16O4/c1-7-9-3-4-12(16-9,8(2)10(7)13)11-14-5-6-15-11/h3-4,7-9,11H,5-6H2,1-2H3/t7-,8-,9-,12+/m1/s1
InChIKeyIOGHKUAUZBPBKY-HNBLOZHYSA-N
XLogP0.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,5S)-4,4-dimethoxy-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134887722
(1S,2R,4S,5R)-1-(1,3-dioxolan-2-yl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 102330875
(1'R,5'R)-5'-methylspiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one
CID 59445925
(1'R,5'S)-5'-(ethoxymethyl)spiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one
CID 59562738
(1'S,5'R)-5'-methylspiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one
CID 70665833
(1'S,5'S)-5'-(ethoxymethyl)spiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one
CID 70665872
5'-Methylspiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one
CID 72301422
1-[1-(Dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone
CID 134429205
1-[1-(4-Methyl-1,3-dioxolan-2-yl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone
CID 134429210
1-[1-(1,3-Dioxan-2-yl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone
CID 134429211
1-[1-[Bis(2-ethylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone
CID 134429212
1-[1-(Dibutoxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone
CID 134429220

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5R)-1-(1,3-dioxolan-2-yl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1S,2S,4R,5R)-1-(1,3-dioxolan-2-yl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 102330877) is (1S,2S,4R,5R)-1-(1,3-dioxolan-2-yl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1S,2S,4R,5R)-1-(1,3-dioxolan-2-yl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1S,2S,4R,5R)-1-(1,3-dioxolan-2-yl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is C[C@@H]1C(=O)[C@H](C)[C@H]2C=C[C@]1(C1OCCO1)O2.
What is the InChIKey of (1S,2S,4R,5R)-1-(1,3-dioxolan-2-yl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is IOGHKUAUZBPBKY-HNBLOZHYSA-N. The full InChI is InChI=1S/C12H16O4/c1-7-9-3-4-12(16-9,8(2)10(7)13)11-14-5-6-15-11/h3-4,7-9,11H,5-6H2,1-2H3/t7-,8-,9-,12+/m1/s1.
What are the key properties of (1S,2S,4R,5R)-1-(1,3-dioxolan-2-yl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1S,2S,4R,5R)-1-(1,3-dioxolan-2-yl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 224.26 g/mol, XLogP of 0.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5R)-1-(1,3-dioxolan-2-yl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 102330877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).