methyl (1R,5R)-5-methyl-3-oxospiro[9-oxabicyclo[3.3.1]nonane-8,1'-cyclohexane]-2-carboxylate

C16H24O4 — CID 14963883

IUPACmethyl (1R,5R)-5-methyl-3-oxospiro[9-oxabicyclo[3.3.1]nonane-8,1'-cyclohexane]-2-carboxylate
SMILESCOC(=O)C1C(=O)C[C@@]2(C)CCC3(CCCCC3)[C@@H]1O2
InChIInChI=1S/C16H24O4/c1-15-8-9-16(6-4-3-5-7-16)13(20-15)12(11(17)10-15)14(18)19-2/h12-13H,3-10H2,1-2H3/t12?,13-,15-/m1/s1
InChIKeyLTDKRYPEQGIJLG-JYRZLJSNSA-N
MW280.36 g/mol
LogP2.64
Rot. Bonds1

About methyl (1R,5R)-5-methyl-3-oxospiro[9-oxabicyclo[3.3.1]nonane-8,1'-cyclohexane]-2-carboxylate

methyl (1R,5R)-5-methyl-3-oxospiro[9-oxabicyclo[3.3.1]nonane-8,1'-cyclohexane]-2-carboxylate (PubChem CID 14963883) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is methyl (1R,5R)-5-methyl-3-oxospiro[9-oxabicyclo[3.3.1]nonane-8,1'-cyclohexane]-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5R)-5-methyl-3-oxospiro[9-oxabicyclo[3.3.1]nonane-8,1'-cyclohexane]-2-carboxylate
PubChem CID14963883
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namemethyl (1R,5R)-5-methyl-3-oxospiro[9-oxabicyclo[3.3.1]nonane-8,1'-cyclohexane]-2-carboxylate
SMILESCOC(=O)C1C(=O)C[C@@]2(C)CCC3(CCCCC3)[C@@H]1O2
InChIInChI=1S/C16H24O4/c1-15-8-9-16(6-4-3-5-7-16)13(20-15)12(11(17)10-15)14(18)19-2/h12-13H,3-10H2,1-2H3/t12?,13-,15-/m1/s1
InChIKeyLTDKRYPEQGIJLG-JYRZLJSNSA-N
XLogP2.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.64
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[9-oxabicyclo[3.3.1]nonane-8,1'-cyclohexane]-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (1S,4R,5S,8R)-4,7,7-trimethyl-10-oxo-12-oxatricyclo[6.3.1.01,5]dodecane-9-carboxylate
CID 10016520
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[8-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-2-carboxylate
CID 14963881
methyl (1R,11S,12R,16S)-17-oxo-12-propyl-18-oxatricyclo[9.5.1.112,16]octadecane-1-carboxylate
CID 100982341
methyl (1S,5S)-5-methyl-3-oxospiro[9-oxabicyclo[3.3.1]nonane-6,1'-cyclopentane]-2-carboxylate
CID 101656764
Dimethyl 9-oxabicyclo[3.3.1]nonane-2,6-dicarboxylate
CID 66591945
3-(5-Ethyl-6-oxooxan-2-yl)-3-methyloxan-2-one
CID 69966151
Ethyl 1-[2-(1-ethoxycyclohexyl)acetyl]cyclohexane-1-carboxylate
CID 130238313
(4R)-4-methyl-6-[(5S)-5-methyl-2-oxooxan-3-yl]-3-[(5R)-5-methyl-6-oxooxan-2-yl]oxan-2-one
CID 134443376
ethyl (2S,6R)-2,6-bis(2-cyclohexylethyl)-4-oxooxane-3-carboxylate
CID 140575672
Ethyl 1-(3-acetyloxypropyl)-3,3-dimethyl-2-oxabicyclo[2.2.2]octane-4-carboxylate
CID 156134514
Methyl 1-ethyl-2-oxabicyclo[2.2.2]octane-4-carboxylate
CID 176581482

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5R)-5-methyl-3-oxospiro[9-oxabicyclo[3.3.1]nonane-8,1'-cyclohexane]-2-carboxylate?
The IUPAC name of methyl (1R,5R)-5-methyl-3-oxospiro[9-oxabicyclo[3.3.1]nonane-8,1'-cyclohexane]-2-carboxylate (CID 14963883) is methyl (1R,5R)-5-methyl-3-oxospiro[9-oxabicyclo[3.3.1]nonane-8,1'-cyclohexane]-2-carboxylate.
What is the SMILES notation for methyl (1R,5R)-5-methyl-3-oxospiro[9-oxabicyclo[3.3.1]nonane-8,1'-cyclohexane]-2-carboxylate?
The canonical SMILES for methyl (1R,5R)-5-methyl-3-oxospiro[9-oxabicyclo[3.3.1]nonane-8,1'-cyclohexane]-2-carboxylate is COC(=O)C1C(=O)C[C@@]2(C)CCC3(CCCCC3)[C@@H]1O2.
What is the InChIKey of methyl (1R,5R)-5-methyl-3-oxospiro[9-oxabicyclo[3.3.1]nonane-8,1'-cyclohexane]-2-carboxylate?
The InChIKey is LTDKRYPEQGIJLG-JYRZLJSNSA-N. The full InChI is InChI=1S/C16H24O4/c1-15-8-9-16(6-4-3-5-7-16)13(20-15)12(11(17)10-15)14(18)19-2/h12-13H,3-10H2,1-2H3/t12?,13-,15-/m1/s1.
What are the key properties of methyl (1R,5R)-5-methyl-3-oxospiro[9-oxabicyclo[3.3.1]nonane-8,1'-cyclohexane]-2-carboxylate?
methyl (1R,5R)-5-methyl-3-oxospiro[9-oxabicyclo[3.3.1]nonane-8,1'-cyclohexane]-2-carboxylate has a molecular weight of 280.36 g/mol, XLogP of 2.64, 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[9-oxabicyclo[3.3.1]nonane-8,1'-cyclohexane]-2-carboxylate is sourced from PubChem (CID 14963883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).