methyl (1R,5R)-5-methyl-3-oxospiro[8-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-2-carboxylate

C15H22O4 — CID 14963881

IUPACmethyl (1R,5R)-5-methyl-3-oxospiro[8-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-2-carboxylate
SMILESCOC(=O)C1C(=O)C[C@@]2(C)CC3(CCCCC3)[C@@H]1O2
InChIInChI=1S/C15H22O4/c1-14-8-10(16)11(13(17)18-2)12(19-14)15(9-14)6-4-3-5-7-15/h11-12H,3-9H2,1-2H3/t11?,12-,14+/m1/s1
InChIKeyWDLNRVOYZUAAES-AOUZGSJDSA-N
MW266.34 g/mol
LogP2.25
Rot. Bonds1

About methyl (1R,5R)-5-methyl-3-oxospiro[8-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-2-carboxylate

methyl (1R,5R)-5-methyl-3-oxospiro[8-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-2-carboxylate (PubChem CID 14963881) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is methyl (1R,5R)-5-methyl-3-oxospiro[8-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5R)-5-methyl-3-oxospiro[8-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-2-carboxylate
PubChem CID14963881
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Namemethyl (1R,5R)-5-methyl-3-oxospiro[8-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-2-carboxylate
SMILESCOC(=O)C1C(=O)C[C@@]2(C)CC3(CCCCC3)[C@@H]1O2
InChIInChI=1S/C15H22O4/c1-14-8-10(16)11(13(17)18-2)12(19-14)15(9-14)6-4-3-5-7-15/h11-12H,3-9H2,1-2H3/t11?,12-,14+/m1/s1
InChIKeyWDLNRVOYZUAAES-AOUZGSJDSA-N
XLogP2.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (1R,5R)-5-methyl-3-oxospiro[8-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 4-oxo-3-oxaspiro[bicyclo[3.1.0]hexane-2,1'-cyclohexane]-5-carboxylate
CID 42648175
Methyl 3-Oxo-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 14521576
Ethyl 5-methyl-7-oxo-6-oxabicyclo[3.2.2]nonane-1-carboxylate
CID 13423302
ethyl (1R,2R,5S)-2-fluoro-3-oxo-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 102387093
(3-fluorocyclohexyl)methyl (1R,2R,5S)-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 166279881
ethyl (1R,2S,5S)-3-oxo-2-propan-2-yl-5-propyl-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 14902512
methyl (1R,5R)-5-methyl-3-oxospiro[9-oxabicyclo[3.3.1]nonane-8,1'-cyclohexane]-2-carboxylate
CID 14963883
methyl (1R,11S,12R,16S)-17-oxo-12-propyl-18-oxatricyclo[9.5.1.112,16]octadecane-1-carboxylate
CID 100982341
methyl (1R,8R,9R)-13-oxo-9-propyl-14-oxatricyclo[6.4.1.19,12]tetradecane-1-carboxylate
CID 100982344
methyl (1S,5S)-5-methyl-3-oxospiro[8-oxabicyclo[3.2.1]octane-6,1'-cyclopentane]-2-carboxylate
CID 101656763
methyl (1S,5S)-5-methyl-3-oxospiro[9-oxabicyclo[3.3.1]nonane-6,1'-cyclopentane]-2-carboxylate
CID 101656764
methyl (1S,9S,10S,13R)-14-oxo-10-propyl-15-oxatricyclo[7.4.1.110,13]pentadecane-1-carboxylate
CID 177587320

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5R)-5-methyl-3-oxospiro[8-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-2-carboxylate?
The IUPAC name of methyl (1R,5R)-5-methyl-3-oxospiro[8-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-2-carboxylate (CID 14963881) is methyl (1R,5R)-5-methyl-3-oxospiro[8-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-2-carboxylate.
What is the SMILES notation for methyl (1R,5R)-5-methyl-3-oxospiro[8-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-2-carboxylate?
The canonical SMILES for methyl (1R,5R)-5-methyl-3-oxospiro[8-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-2-carboxylate is COC(=O)C1C(=O)C[C@@]2(C)CC3(CCCCC3)[C@@H]1O2.
What is the InChIKey of methyl (1R,5R)-5-methyl-3-oxospiro[8-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-2-carboxylate?
The InChIKey is WDLNRVOYZUAAES-AOUZGSJDSA-N. The full InChI is InChI=1S/C15H22O4/c1-14-8-10(16)11(13(17)18-2)12(19-14)15(9-14)6-4-3-5-7-15/h11-12H,3-9H2,1-2H3/t11?,12-,14+/m1/s1.
What are the key properties of methyl (1R,5R)-5-methyl-3-oxospiro[8-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-2-carboxylate?
methyl (1R,5R)-5-methyl-3-oxospiro[8-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-2-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5R)-5-methyl-3-oxospiro[8-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-2-carboxylate is sourced from PubChem (CID 14963881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).