methyl (3R,6R,9S)-6,9-diacetyl-2-oxo-3-propan-2-yl-1-oxaspiro[4.4]nonane-3-carboxylate

C17H24O6 — CID 11834292

IUPACmethyl (3R,6R,9S)-6,9-diacetyl-2-oxo-3-propan-2-yl-1-oxaspiro[4.4]nonane-3-carboxylate
SMILESCOC(=O)[C@]1(C(C)C)CC2(OC1=O)[C@@H](C(C)=O)CC[C@H]2C(C)=O
InChIInChI=1S/C17H24O6/c1-9(2)16(14(20)22-5)8-17(23-15(16)21)12(10(3)18)6-7-13(17)11(4)19/h9,12-13H,6-8H2,1-5H3/t12-,13+,16-,17?/m1/s1
InChIKeyZCRQMEITKUSVHU-RIRPEUGRSA-N
MW324.37 g/mol
LogP1.69
Rot. Bonds4

About methyl (3R,6R,9S)-6,9-diacetyl-2-oxo-3-propan-2-yl-1-oxaspiro[4.4]nonane-3-carboxylate

methyl (3R,6R,9S)-6,9-diacetyl-2-oxo-3-propan-2-yl-1-oxaspiro[4.4]nonane-3-carboxylate (PubChem CID 11834292) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is methyl (3R,6R,9S)-6,9-diacetyl-2-oxo-3-propan-2-yl-1-oxaspiro[4.4]nonane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,6R,9S)-6,9-diacetyl-2-oxo-3-propan-2-yl-1-oxaspiro[4.4]nonane-3-carboxylate
PubChem CID11834292
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Namemethyl (3R,6R,9S)-6,9-diacetyl-2-oxo-3-propan-2-yl-1-oxaspiro[4.4]nonane-3-carboxylate
SMILESCOC(=O)[C@]1(C(C)C)CC2(OC1=O)[C@@H](C(C)=O)CC[C@H]2C(C)=O
InChIInChI=1S/C17H24O6/c1-9(2)16(14(20)22-5)8-17(23-15(16)21)12(10(3)18)6-7-13(17)11(4)19/h9,12-13H,6-8H2,1-5H3/t12-,13+,16-,17?/m1/s1
InChIKeyZCRQMEITKUSVHU-RIRPEUGRSA-N
XLogP1.69
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3R,6R,9S)-6,9-diacetyl-2-oxo-3-propan-2-yl-1-oxaspiro[4.4]nonane-3-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 (3R,6S,9R)-6,9-bis(ethenyl)-2-oxo-3-propan-2-yl-1-oxaspiro[4.4]nonane-3-carboxylate
CID 10541676
methyl 4-methyl-2-oxo-1-propan-2-ylcyclohex-3-ene-1-carboxylate
CID 131859535
methyl 2-methyl-4-oxo-1-propan-2-ylcyclohex-2-ene-1-carboxylate
CID 131859536
dimethyl (1R,5S)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate
CID 727231
methyl 3-oxo-2-propan-2-yl-1H-indene-2-carboxylate
CID 13461881
cis-dimethyl (3R,4S)-3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate
CID 11119208
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 (3R,6S,9S)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6,9-bis(ethenyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate
CID 101093997
methyl 3'-methyl-9'-oxospiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-3-ene]-1'-carboxylate
CID 85357555
methyl (1S,5S,6S)-6-chloro-2-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 101134105
ethyl 3-methylidene-5-oxo-2-propan-2-yloxolane-2-carboxylate
CID 102240659
methyl (1S,5R)-3-acetyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate
CID 71730017

Frequently Asked Questions

What is the IUPAC name of methyl (3R,6R,9S)-6,9-diacetyl-2-oxo-3-propan-2-yl-1-oxaspiro[4.4]nonane-3-carboxylate?
The IUPAC name of methyl (3R,6R,9S)-6,9-diacetyl-2-oxo-3-propan-2-yl-1-oxaspiro[4.4]nonane-3-carboxylate (CID 11834292) is methyl (3R,6R,9S)-6,9-diacetyl-2-oxo-3-propan-2-yl-1-oxaspiro[4.4]nonane-3-carboxylate.
What is the SMILES notation for methyl (3R,6R,9S)-6,9-diacetyl-2-oxo-3-propan-2-yl-1-oxaspiro[4.4]nonane-3-carboxylate?
The canonical SMILES for methyl (3R,6R,9S)-6,9-diacetyl-2-oxo-3-propan-2-yl-1-oxaspiro[4.4]nonane-3-carboxylate is COC(=O)[C@]1(C(C)C)CC2(OC1=O)[C@@H](C(C)=O)CC[C@H]2C(C)=O.
What is the InChIKey of methyl (3R,6R,9S)-6,9-diacetyl-2-oxo-3-propan-2-yl-1-oxaspiro[4.4]nonane-3-carboxylate?
The InChIKey is ZCRQMEITKUSVHU-RIRPEUGRSA-N. The full InChI is InChI=1S/C17H24O6/c1-9(2)16(14(20)22-5)8-17(23-15(16)21)12(10(3)18)6-7-13(17)11(4)19/h9,12-13H,6-8H2,1-5H3/t12-,13+,16-,17?/m1/s1.
What are the key properties of methyl (3R,6R,9S)-6,9-diacetyl-2-oxo-3-propan-2-yl-1-oxaspiro[4.4]nonane-3-carboxylate?
methyl (3R,6R,9S)-6,9-diacetyl-2-oxo-3-propan-2-yl-1-oxaspiro[4.4]nonane-3-carboxylate has a molecular weight of 324.37 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,6R,9S)-6,9-diacetyl-2-oxo-3-propan-2-yl-1-oxaspiro[4.4]nonane-3-carboxylate is sourced from PubChem (CID 11834292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).