(1'S,4'R,7'S)-7'-hydroxy-1',4'-dimethylspiro[1,3-dioxolane-2,8'-bicyclo[2.2.2]oct-5-ene]-2'-one

C12H16O4 — CID 51050611

IUPAC(1'S,4'R,7'S)-7'-hydroxy-1',4'-dimethylspiro[1,3-dioxolane-2,8'-bicyclo[2.2.2]oct-5-ene]-2'-one
SMILESC[C@]12C=C[C@](C)(C(=O)C1)[C@H](O)C21OCCO1
InChIInChI=1S/C12H16O4/c1-10-3-4-11(2,8(13)7-10)9(14)12(10)15-5-6-16-12/h3-4,9,14H,5-7H2,1-2H3/t9-,10-,11+/m0/s1
InChIKeyILKORZRCRCEFPP-GARJFASQSA-N
MW224.26 g/mol
LogP0.65
Rot. Bonds

About (1'S,4'R,7'S)-7'-hydroxy-1',4'-dimethylspiro[1,3-dioxolane-2,8'-bicyclo[2.2.2]oct-5-ene]-2'-one

(1'S,4'R,7'S)-7'-hydroxy-1',4'-dimethylspiro[1,3-dioxolane-2,8'-bicyclo[2.2.2]oct-5-ene]-2'-one (PubChem CID 51050611) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (1'S,4'R,7'S)-7'-hydroxy-1',4'-dimethylspiro[1,3-dioxolane-2,8'-bicyclo[2.2.2]oct-5-ene]-2'-one.

Molecular Properties

Compound Name(1'S,4'R,7'S)-7'-hydroxy-1',4'-dimethylspiro[1,3-dioxolane-2,8'-bicyclo[2.2.2]oct-5-ene]-2'-one
PubChem CID51050611
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(1'S,4'R,7'S)-7'-hydroxy-1',4'-dimethylspiro[1,3-dioxolane-2,8'-bicyclo[2.2.2]oct-5-ene]-2'-one
SMILESC[C@]12C=C[C@](C)(C(=O)C1)[C@H](O)C21OCCO1
InChIInChI=1S/C12H16O4/c1-10-3-4-11(2,8(13)7-10)9(14)12(10)15-5-6-16-12/h3-4,9,14H,5-7H2,1-2H3/t9-,10-,11+/m0/s1
InChIKeyILKORZRCRCEFPP-GARJFASQSA-N
XLogP0.65
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-2-methyloxolane-2,3-diol
CID 134855830
6,6,9,9-tetramethyl-1,4-dioxaspiro[4.5]decan-7-one
CID 146082096
(4'aR,8'R)-8'-hydroxy-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 15624595
(3'aR,7'aR)-3'a-methylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydroindene]-1'-one
CID 15896740
3-hydroxy-2,2-dimethyloxan-4-one
CID 14977609
6,6,7,10-tetramethyl-1,4-dioxaspiro[4.5]dec-9-en-8-one
CID 11117312
1-spiro[1,3-dioxolane-2,2'-adamantane]-1'-ylethanone
CID 606189
methyl 2-hydroxy-1,3,3-trimethyl-5-oxocyclopentane-1-carboxylate
CID 135039280
2-acetyl-2-methylcyclopropan-1-one
CID 58194854
(3R)-2,2-dimethyloxolan-3-ol
CID 13327311
(1R,2S,3S,5Z,9S)-3-hydroxy-6,10,10-trimethylspiro[bicyclo[7.2.0]undec-5-ene-2,2'-oxirane]-4-one
CID 45273078
4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
CID 566734

Frequently Asked Questions

What is the IUPAC name of (1'S,4'R,7'S)-7'-hydroxy-1',4'-dimethylspiro[1,3-dioxolane-2,8'-bicyclo[2.2.2]oct-5-ene]-2'-one?
The IUPAC name of (1'S,4'R,7'S)-7'-hydroxy-1',4'-dimethylspiro[1,3-dioxolane-2,8'-bicyclo[2.2.2]oct-5-ene]-2'-one (CID 51050611) is (1'S,4'R,7'S)-7'-hydroxy-1',4'-dimethylspiro[1,3-dioxolane-2,8'-bicyclo[2.2.2]oct-5-ene]-2'-one.
What is the SMILES notation for (1'S,4'R,7'S)-7'-hydroxy-1',4'-dimethylspiro[1,3-dioxolane-2,8'-bicyclo[2.2.2]oct-5-ene]-2'-one?
The canonical SMILES for (1'S,4'R,7'S)-7'-hydroxy-1',4'-dimethylspiro[1,3-dioxolane-2,8'-bicyclo[2.2.2]oct-5-ene]-2'-one is C[C@]12C=C[C@](C)(C(=O)C1)[C@H](O)C21OCCO1.
What is the InChIKey of (1'S,4'R,7'S)-7'-hydroxy-1',4'-dimethylspiro[1,3-dioxolane-2,8'-bicyclo[2.2.2]oct-5-ene]-2'-one?
The InChIKey is ILKORZRCRCEFPP-GARJFASQSA-N. The full InChI is InChI=1S/C12H16O4/c1-10-3-4-11(2,8(13)7-10)9(14)12(10)15-5-6-16-12/h3-4,9,14H,5-7H2,1-2H3/t9-,10-,11+/m0/s1.
What are the key properties of (1'S,4'R,7'S)-7'-hydroxy-1',4'-dimethylspiro[1,3-dioxolane-2,8'-bicyclo[2.2.2]oct-5-ene]-2'-one?
(1'S,4'R,7'S)-7'-hydroxy-1',4'-dimethylspiro[1,3-dioxolane-2,8'-bicyclo[2.2.2]oct-5-ene]-2'-one has a molecular weight of 224.26 g/mol, XLogP of 0.65, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,4'R,7'S)-7'-hydroxy-1',4'-dimethylspiro[1,3-dioxolane-2,8'-bicyclo[2.2.2]oct-5-ene]-2'-one is sourced from PubChem (CID 51050611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).