methyl 2-chloro-5-methyl-1,6-dioxaspiro[2.5]octane-2-carboxylate

C9H13ClO4 — CID 103354894

IUPACmethyl 2-chloro-5-methyl-1,6-dioxaspiro[2.5]octane-2-carboxylate
SMILESCOC(=O)C1(Cl)OC12CCOC(C)C2
InChIInChI=1S/C9H13ClO4/c1-6-5-8(3-4-13-6)9(10,14-8)7(11)12-2/h6H,3-5H2,1-2H3
InChIKeyFPGCTIGLGCLJPY-UHFFFAOYSA-N
MW220.65 g/mol
LogP1.06
Rot. Bonds1

About methyl 2-chloro-5-methyl-1,6-dioxaspiro[2.5]octane-2-carboxylate

methyl 2-chloro-5-methyl-1,6-dioxaspiro[2.5]octane-2-carboxylate (PubChem CID 103354894) has the molecular formula C9H13ClO4 and a molecular weight of 220.65 g/mol. Its IUPAC name is methyl 2-chloro-5-methyl-1,6-dioxaspiro[2.5]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-5-methyl-1,6-dioxaspiro[2.5]octane-2-carboxylate
PubChem CID103354894
Molecular FormulaC9H13ClO4
Molecular Weight220.65 g/mol
Exact Mass220.05
IUPAC Namemethyl 2-chloro-5-methyl-1,6-dioxaspiro[2.5]octane-2-carboxylate
SMILESCOC(=O)C1(Cl)OC12CCOC(C)C2
InChIInChI=1S/C9H13ClO4/c1-6-5-8(3-4-13-6)9(10,14-8)7(11)12-2/h6H,3-5H2,1-2H3
InChIKeyFPGCTIGLGCLJPY-UHFFFAOYSA-N
XLogP1.06
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.65
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl 2-chloro-1-oxaspiro[2.5]octane-2-carboxylate
CID 103354902
methyl 6-tert-butyl-2-chloro-1-oxaspiro[2.5]octane-2-carboxylate
CID 103354911
ethyl (2S,3S,5S)-2,5-dimethyl-1,6-dioxaspiro[2.5]octane-2-carboxylate
CID 6543232
methyl 2-chloro-6,6-dioxo-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate
CID 103354786
methyl (2S,3aR,6aS)-2-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate
CID 11735560
methyl 2,3-dimethyloxolane-3-carboxylate
CID 130674269
dimethyl 6-oxabicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 14970965
4-amino-2-methyloxane-4-carboxylic acid
CID 10855758
2-[2-methyl-4-(methylamino)oxan-4-yl]acetamide
CID 65236637
methyl 2-chloro-4,4-dimethyl-1-oxaspiro[2.4]heptane-2-carboxylate
CID 103354800
(2S,4R)-4-methoxy-2,4-dimethyloxane
CID 70322264
(2R,3S,5R)-5-methyl-6-oxaspiro[2.5]octane-2-carboxylic acid
CID 124708919

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-methyl-1,6-dioxaspiro[2.5]octane-2-carboxylate?
The IUPAC name of methyl 2-chloro-5-methyl-1,6-dioxaspiro[2.5]octane-2-carboxylate (CID 103354894) is methyl 2-chloro-5-methyl-1,6-dioxaspiro[2.5]octane-2-carboxylate.
What is the SMILES notation for methyl 2-chloro-5-methyl-1,6-dioxaspiro[2.5]octane-2-carboxylate?
The canonical SMILES for methyl 2-chloro-5-methyl-1,6-dioxaspiro[2.5]octane-2-carboxylate is COC(=O)C1(Cl)OC12CCOC(C)C2.
What is the InChIKey of methyl 2-chloro-5-methyl-1,6-dioxaspiro[2.5]octane-2-carboxylate?
The InChIKey is FPGCTIGLGCLJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO4/c1-6-5-8(3-4-13-6)9(10,14-8)7(11)12-2/h6H,3-5H2,1-2H3.
What are the key properties of methyl 2-chloro-5-methyl-1,6-dioxaspiro[2.5]octane-2-carboxylate?
methyl 2-chloro-5-methyl-1,6-dioxaspiro[2.5]octane-2-carboxylate has a molecular weight of 220.65 g/mol, XLogP of 1.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-methyl-1,6-dioxaspiro[2.5]octane-2-carboxylate is sourced from PubChem (CID 103354894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).