methyl 8-methyl-3-oxo-1-oxa-7-thiaspiro[4.4]nonane-4-carboxylate

C10H14O4S — CID 164646660

IUPACmethyl 8-methyl-3-oxo-1-oxa-7-thiaspiro[4.4]nonane-4-carboxylate
SMILESCOC(=O)C1C(=O)COC12CSC(C)C2
InChIInChI=1S/C10H14O4S/c1-6-3-10(5-15-6)8(9(12)13-2)7(11)4-14-10/h6,8H,3-5H2,1-2H3
InChIKeyXBWXMZJQLFXUCW-UHFFFAOYSA-N
MW230.28 g/mol
LogP0.64
Rot. Bonds1

About methyl 8-methyl-3-oxo-1-oxa-7-thiaspiro[4.4]nonane-4-carboxylate

methyl 8-methyl-3-oxo-1-oxa-7-thiaspiro[4.4]nonane-4-carboxylate (PubChem CID 164646660) has the molecular formula C10H14O4S and a molecular weight of 230.28 g/mol. Its IUPAC name is methyl 8-methyl-3-oxo-1-oxa-7-thiaspiro[4.4]nonane-4-carboxylate.

Molecular Properties

Compound Namemethyl 8-methyl-3-oxo-1-oxa-7-thiaspiro[4.4]nonane-4-carboxylate
PubChem CID164646660
Molecular FormulaC10H14O4S
Molecular Weight230.28 g/mol
Exact Mass230.06
IUPAC Namemethyl 8-methyl-3-oxo-1-oxa-7-thiaspiro[4.4]nonane-4-carboxylate
SMILESCOC(=O)C1C(=O)COC12CSC(C)C2
InChIInChI=1S/C10H14O4S/c1-6-3-10(5-15-6)8(9(12)13-2)7(11)4-14-10/h6,8H,3-5H2,1-2H3
InChIKeyXBWXMZJQLFXUCW-UHFFFAOYSA-N
XLogP0.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 50.64
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

3-(Tetrahydrothiophen-2-ylmethyl)-tetrahydrofuran-2,4-dione
CID 129741784
Methyl 4-oxo-2-(thiolan-3-yl)oxolane-3-carboxylate
CID 164646658
Ethyl 3-oxo-1-oxa-7-thiaspiro[4.4]nonane-4-carboxylate
CID 165597979
Ethyl 3,7,7-trioxo-1-oxa-7lambda6-thiaspiro[4.4]nonane-4-carboxylate
CID 165597981
Ethyl 3-oxo-1-oxa-8-thiaspiro[4.5]decane-4-carboxylate
CID 165601565
Ethyl 3-oxo-1-oxa-7-thiaspiro[4.5]decane-4-carboxylate
CID 165603791

Frequently Asked Questions

What is the IUPAC name of methyl 8-methyl-3-oxo-1-oxa-7-thiaspiro[4.4]nonane-4-carboxylate?
The IUPAC name of methyl 8-methyl-3-oxo-1-oxa-7-thiaspiro[4.4]nonane-4-carboxylate (CID 164646660) is methyl 8-methyl-3-oxo-1-oxa-7-thiaspiro[4.4]nonane-4-carboxylate.
What is the SMILES notation for methyl 8-methyl-3-oxo-1-oxa-7-thiaspiro[4.4]nonane-4-carboxylate?
The canonical SMILES for methyl 8-methyl-3-oxo-1-oxa-7-thiaspiro[4.4]nonane-4-carboxylate is COC(=O)C1C(=O)COC12CSC(C)C2.
What is the InChIKey of methyl 8-methyl-3-oxo-1-oxa-7-thiaspiro[4.4]nonane-4-carboxylate?
The InChIKey is XBWXMZJQLFXUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4S/c1-6-3-10(5-15-6)8(9(12)13-2)7(11)4-14-10/h6,8H,3-5H2,1-2H3.
What are the key properties of methyl 8-methyl-3-oxo-1-oxa-7-thiaspiro[4.4]nonane-4-carboxylate?
methyl 8-methyl-3-oxo-1-oxa-7-thiaspiro[4.4]nonane-4-carboxylate has a molecular weight of 230.28 g/mol, XLogP of 0.64, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-methyl-3-oxo-1-oxa-7-thiaspiro[4.4]nonane-4-carboxylate is sourced from PubChem (CID 164646660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).