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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Related Compounds

methyl 2-chloro-6,6-dioxo-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate
CID 103354786
ethyl 6,6-dioxo-2-propyl-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate
CID 83046824
methyl 3-(cyclopropylmethylamino)-1,1-dioxothiolane-3-carboxylate
CID 63166297
methyl 1,1-dioxo-3-(prop-2-ynylamino)thiolane-3-carboxylate
CID 63166569
methyl 5-cyclopropyl-2-methyl-1,6-dioxaspiro[2.4]heptane-2-carboxylate
CID 165448082
(3R)-3-methyl-1,1-dioxothiolan-3-ol
CID 95023797
[(3R)-3-methyl-1,1-dioxothiolan-3-yl]carbamodithioic acid
CID 7058895
methyl 4-(difluoromethyl)-1,1-dioxothiane-4-carboxylate
CID 165476267
[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamothioylsulfanyl N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamodithioate
CID 51496111
methyl 4-(2,2-dimethylpropyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylate
CID 84816032
methyl 4-butyl-3,3-difluoro-1,1-dioxothiane-4-carboxylate
CID 84813121
2-methyl-7,7-dioxo-1-oxa-7λ6-thiaspiro[4.4]nonane-2-carboxylic acid
CID 130585385

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).