methyl (1R,5R)-3,6-dioxospiro[2-oxabicyclo[3.3.1]nonane-9,1'-cyclopropane]-5-carboxylate

C12H14O5 — CID 100959868

IUPACmethyl (1R,5R)-3,6-dioxospiro[2-oxabicyclo[3.3.1]nonane-9,1'-cyclopropane]-5-carboxylate
SMILESCOC(=O)[C@@]12CC(=O)O[C@H](CCC1=O)C21CC1
InChIInChI=1S/C12H14O5/c1-16-10(15)12-6-9(14)17-8(3-2-7(12)13)11(12)4-5-11/h8H,2-6H2,1H3/t8-,12-/m1/s1
InChIKeyOZJGOCAICFLZTB-PRHODGIISA-N
MW238.24 g/mol
LogP0.60
Rot. Bonds1

About methyl (1R,5R)-3,6-dioxospiro[2-oxabicyclo[3.3.1]nonane-9,1'-cyclopropane]-5-carboxylate

methyl (1R,5R)-3,6-dioxospiro[2-oxabicyclo[3.3.1]nonane-9,1'-cyclopropane]-5-carboxylate (PubChem CID 100959868) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is methyl (1R,5R)-3,6-dioxospiro[2-oxabicyclo[3.3.1]nonane-9,1'-cyclopropane]-5-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5R)-3,6-dioxospiro[2-oxabicyclo[3.3.1]nonane-9,1'-cyclopropane]-5-carboxylate
PubChem CID100959868
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Namemethyl (1R,5R)-3,6-dioxospiro[2-oxabicyclo[3.3.1]nonane-9,1'-cyclopropane]-5-carboxylate
SMILESCOC(=O)[C@@]12CC(=O)O[C@H](CCC1=O)C21CC1
InChIInChI=1S/C12H14O5/c1-16-10(15)12-6-9(14)17-8(3-2-7(12)13)11(12)4-5-11/h8H,2-6H2,1H3/t8-,12-/m1/s1
InChIKeyOZJGOCAICFLZTB-PRHODGIISA-N
XLogP0.60
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,5R)-3,6-dioxospiro[2-oxabicyclo[3.3.1]nonane-9,1'-cyclopropane]-5-carboxylate with MolForge

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Related Compounds

dimethyl (2S,3R)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate
CID 139088441
methyl (1R,4aS)-1-hydroxy-4,4-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate
CID 51356790
methyl (1aR,3aS,5S,7aS)-2-oxo-5-propan-2-yl-1,3a,4,5,6,7-hexahydrocyclopropa[c][1]benzofuran-1a-carboxylate
CID 102304030
methyl (1S,5R,7S)-2,6-dioxo-7-prop-2-enylspiro[bicyclo[3.2.1]octane-8,1'-cyclopropane]-1-carboxylate
CID 10587555
trans-methyl (1R,2S)-1,2-dimethyl-5-oxocyclopentane-1-carboxylate
CID 11116480
methyl 5-hydroxy-7-methyl-4-oxo-2-(5-oxooxolan-2-yl)-3H-chromene-2-carboxylate
CID 75987927
methyl 3-oxo-4-prop-1-en-2-yl-1,2,4,6a-tetrahydropentalene-3a-carboxylate
CID 14023134
methyl (3aS,9aR)-3,6-dioxo-1,2,4,5,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate
CID 135002807
methyl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
CID 544169
methyl 2-(cyclohexen-1-yl)-1-methyl-5-oxocyclopentane-1-carboxylate
CID 24972285
methyl (4aS)-4,4-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate
CID 134858721
methyl (3aR,8aR)-4-methylidene-3-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate
CID 101410562

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5R)-3,6-dioxospiro[2-oxabicyclo[3.3.1]nonane-9,1'-cyclopropane]-5-carboxylate?
The IUPAC name of methyl (1R,5R)-3,6-dioxospiro[2-oxabicyclo[3.3.1]nonane-9,1'-cyclopropane]-5-carboxylate (CID 100959868) is methyl (1R,5R)-3,6-dioxospiro[2-oxabicyclo[3.3.1]nonane-9,1'-cyclopropane]-5-carboxylate.
What is the SMILES notation for methyl (1R,5R)-3,6-dioxospiro[2-oxabicyclo[3.3.1]nonane-9,1'-cyclopropane]-5-carboxylate?
The canonical SMILES for methyl (1R,5R)-3,6-dioxospiro[2-oxabicyclo[3.3.1]nonane-9,1'-cyclopropane]-5-carboxylate is COC(=O)[C@@]12CC(=O)O[C@H](CCC1=O)C21CC1.
What is the InChIKey of methyl (1R,5R)-3,6-dioxospiro[2-oxabicyclo[3.3.1]nonane-9,1'-cyclopropane]-5-carboxylate?
The InChIKey is OZJGOCAICFLZTB-PRHODGIISA-N. The full InChI is InChI=1S/C12H14O5/c1-16-10(15)12-6-9(14)17-8(3-2-7(12)13)11(12)4-5-11/h8H,2-6H2,1H3/t8-,12-/m1/s1.
What are the key properties of methyl (1R,5R)-3,6-dioxospiro[2-oxabicyclo[3.3.1]nonane-9,1'-cyclopropane]-5-carboxylate?
methyl (1R,5R)-3,6-dioxospiro[2-oxabicyclo[3.3.1]nonane-9,1'-cyclopropane]-5-carboxylate has a molecular weight of 238.24 g/mol, XLogP of 0.60, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5R)-3,6-dioxospiro[2-oxabicyclo[3.3.1]nonane-9,1'-cyclopropane]-5-carboxylate is sourced from PubChem (CID 100959868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).