methyl 2-methyl-6,6-dioxo-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate

C8H12O5S — CID 66438710

IUPACmethyl 2-methyl-6,6-dioxo-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate
SMILESCOC(=O)C1(C)OC12CCS(=O)(=O)C2
InChIInChI=1S/C8H12O5S/c1-7(6(9)12-2)8(13-7)3-4-14(10,11)5-8/h3-5H2,1-2H3
InChIKeyKDVQIXLXMRZMMC-UHFFFAOYSA-N
MW220.25 g/mol
LogP-0.49
Rot. Bonds1

About methyl 2-methyl-6,6-dioxo-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate

methyl 2-methyl-6,6-dioxo-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate (PubChem CID 66438710) has the molecular formula C8H12O5S and a molecular weight of 220.25 g/mol. Its IUPAC name is methyl 2-methyl-6,6-dioxo-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-6,6-dioxo-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate
PubChem CID66438710
Molecular FormulaC8H12O5S
Molecular Weight220.25 g/mol
Exact Mass220.04
IUPAC Namemethyl 2-methyl-6,6-dioxo-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate
SMILESCOC(=O)C1(C)OC12CCS(=O)(=O)C2
InChIInChI=1S/C8H12O5S/c1-7(6(9)12-2)8(13-7)3-4-14(10,11)5-8/h3-5H2,1-2H3
InChIKeyKDVQIXLXMRZMMC-UHFFFAOYSA-N
XLogP-0.49
TPSA72.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 5-0.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-6,6-dioxo-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate?
The IUPAC name of methyl 2-methyl-6,6-dioxo-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate (CID 66438710) is methyl 2-methyl-6,6-dioxo-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate.
What is the SMILES notation for methyl 2-methyl-6,6-dioxo-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate?
The canonical SMILES for methyl 2-methyl-6,6-dioxo-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate is COC(=O)C1(C)OC12CCS(=O)(=O)C2.
What is the InChIKey of methyl 2-methyl-6,6-dioxo-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate?
The InChIKey is KDVQIXLXMRZMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5S/c1-7(6(9)12-2)8(13-7)3-4-14(10,11)5-8/h3-5H2,1-2H3.
What are the key properties of methyl 2-methyl-6,6-dioxo-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate?
methyl 2-methyl-6,6-dioxo-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate has a molecular weight of 220.25 g/mol, XLogP of -0.49, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-6,6-dioxo-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate is sourced from PubChem (CID 66438710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).