methyl 2,3-dimethyl-4-oxo-7,9-dioxaspiro[4.5]decane-3-carboxylate

C12H18O5 — CID 141351469

IUPACmethyl 2,3-dimethyl-4-oxo-7,9-dioxaspiro[4.5]decane-3-carboxylate
SMILESCOC(=O)C1(C)C(=O)C2(COCOC2)CC1C
InChIInChI=1S/C12H18O5/c1-8-4-12(5-16-7-17-6-12)9(13)11(8,2)10(14)15-3/h8H,4-7H2,1-3H3
InChIKeyRWVDZCXXYCUCJN-UHFFFAOYSA-N
MW242.27 g/mol
LogP0.77
Rot. Bonds1

About methyl 2,3-dimethyl-4-oxo-7,9-dioxaspiro[4.5]decane-3-carboxylate

methyl 2,3-dimethyl-4-oxo-7,9-dioxaspiro[4.5]decane-3-carboxylate (PubChem CID 141351469) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is methyl 2,3-dimethyl-4-oxo-7,9-dioxaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,3-dimethyl-4-oxo-7,9-dioxaspiro[4.5]decane-3-carboxylate
PubChem CID141351469
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namemethyl 2,3-dimethyl-4-oxo-7,9-dioxaspiro[4.5]decane-3-carboxylate
SMILESCOC(=O)C1(C)C(=O)C2(COCOC2)CC1C
InChIInChI=1S/C12H18O5/c1-8-4-12(5-16-7-17-6-12)9(13)11(8,2)10(14)15-3/h8H,4-7H2,1-3H3
InChIKeyRWVDZCXXYCUCJN-UHFFFAOYSA-N
XLogP0.77
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

trans-methyl (1R,2S)-1,2-dimethyl-5-oxocyclopentane-1-carboxylate
CID 11116480
methyl 3,4-dimethyloxolane-3-carboxylate
CID 132519083
cis-methyl (1R,2R)-1,2-dimethyl-6-oxocyclohexane-1-carboxylate
CID 146260814
dimethyl (1S,6R)-1,6-dimethyl-4-oxocyclohex-2-ene-1,2-dicarboxylate
CID 15338544
methyl (1S,2S,4S)-8,8-dimethoxy-2,5-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 15418708
methyl (3aR,6aS)-2-methyl-5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2-carboxylate
CID 11644083
methyl 4-amino-3,3,5-trimethyloxane-4-carboxylate
CID 83908398
methane;methyl 3-methyloxetane-3-carboxylate
CID 167597787
methyl 2-hydroxy-1,3,3-trimethyl-5-oxocyclopentane-1-carboxylate
CID 135039280
methyl 2-oxabicyclo[2.1.1]hexane-4-carboxylate
CID 155892487
methyl 1-[4-(1-methoxycarbonyl-2-methylcyclopropyl)sulfonylphenyl]sulfonyl-2-methylcyclopropane-1-carboxylate
CID 118199289
methyl (2S)-2-methyloxirane-2-carboxylate
CID 5324667

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dimethyl-4-oxo-7,9-dioxaspiro[4.5]decane-3-carboxylate?
The IUPAC name of methyl 2,3-dimethyl-4-oxo-7,9-dioxaspiro[4.5]decane-3-carboxylate (CID 141351469) is methyl 2,3-dimethyl-4-oxo-7,9-dioxaspiro[4.5]decane-3-carboxylate.
What is the SMILES notation for methyl 2,3-dimethyl-4-oxo-7,9-dioxaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for methyl 2,3-dimethyl-4-oxo-7,9-dioxaspiro[4.5]decane-3-carboxylate is COC(=O)C1(C)C(=O)C2(COCOC2)CC1C.
What is the InChIKey of methyl 2,3-dimethyl-4-oxo-7,9-dioxaspiro[4.5]decane-3-carboxylate?
The InChIKey is RWVDZCXXYCUCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-8-4-12(5-16-7-17-6-12)9(13)11(8,2)10(14)15-3/h8H,4-7H2,1-3H3.
What are the key properties of methyl 2,3-dimethyl-4-oxo-7,9-dioxaspiro[4.5]decane-3-carboxylate?
methyl 2,3-dimethyl-4-oxo-7,9-dioxaspiro[4.5]decane-3-carboxylate has a molecular weight of 242.27 g/mol, XLogP of 0.77, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dimethyl-4-oxo-7,9-dioxaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 141351469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).