methyl (11S)-3,3-dimethyl-1,5-dioxo-2,4-dioxa-7-thiaspiro[5.5]undec-9-ene-11-carboxylate

C12H14O6S — CID 139090810

IUPACmethyl (11S)-3,3-dimethyl-1,5-dioxo-2,4-dioxa-7-thiaspiro[5.5]undec-9-ene-11-carboxylate
SMILESCOC(=O)[C@@H]1C=CCSC12C(=O)OC(C)(C)OC2=O
InChIInChI=1S/C12H14O6S/c1-11(2)17-9(14)12(10(15)18-11)7(8(13)16-3)5-4-6-19-12/h4-5,7H,6H2,1-3H3/t7-/m0/s1
InChIKeyJQFLUPHHQQQLED-ZETCQYMHSA-N
MW286.31 g/mol
LogP0.65
Rot. Bonds1

About methyl (11S)-3,3-dimethyl-1,5-dioxo-2,4-dioxa-7-thiaspiro[5.5]undec-9-ene-11-carboxylate

methyl (11S)-3,3-dimethyl-1,5-dioxo-2,4-dioxa-7-thiaspiro[5.5]undec-9-ene-11-carboxylate (PubChem CID 139090810) has the molecular formula C12H14O6S and a molecular weight of 286.31 g/mol. Its IUPAC name is methyl (11S)-3,3-dimethyl-1,5-dioxo-2,4-dioxa-7-thiaspiro[5.5]undec-9-ene-11-carboxylate.

Molecular Properties

Compound Namemethyl (11S)-3,3-dimethyl-1,5-dioxo-2,4-dioxa-7-thiaspiro[5.5]undec-9-ene-11-carboxylate
PubChem CID139090810
Molecular FormulaC12H14O6S
Molecular Weight286.31 g/mol
Exact Mass286.05
IUPAC Namemethyl (11S)-3,3-dimethyl-1,5-dioxo-2,4-dioxa-7-thiaspiro[5.5]undec-9-ene-11-carboxylate
SMILESCOC(=O)[C@@H]1C=CCSC12C(=O)OC(C)(C)OC2=O
InChIInChI=1S/C12H14O6S/c1-11(2)17-9(14)12(10(15)18-11)7(8(13)16-3)5-4-6-19-12/h4-5,7H,6H2,1-3H3/t7-/m0/s1
InChIKeyJQFLUPHHQQQLED-ZETCQYMHSA-N
XLogP0.65
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (11S)-3,3-dimethyl-1,5-dioxo-2,4-dioxa-7-thiaspiro[5.5]undec-9-ene-11-carboxylate?
The IUPAC name of methyl (11S)-3,3-dimethyl-1,5-dioxo-2,4-dioxa-7-thiaspiro[5.5]undec-9-ene-11-carboxylate (CID 139090810) is methyl (11S)-3,3-dimethyl-1,5-dioxo-2,4-dioxa-7-thiaspiro[5.5]undec-9-ene-11-carboxylate.
What is the SMILES notation for methyl (11S)-3,3-dimethyl-1,5-dioxo-2,4-dioxa-7-thiaspiro[5.5]undec-9-ene-11-carboxylate?
The canonical SMILES for methyl (11S)-3,3-dimethyl-1,5-dioxo-2,4-dioxa-7-thiaspiro[5.5]undec-9-ene-11-carboxylate is COC(=O)[C@@H]1C=CCSC12C(=O)OC(C)(C)OC2=O.
What is the InChIKey of methyl (11S)-3,3-dimethyl-1,5-dioxo-2,4-dioxa-7-thiaspiro[5.5]undec-9-ene-11-carboxylate?
The InChIKey is JQFLUPHHQQQLED-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H14O6S/c1-11(2)17-9(14)12(10(15)18-11)7(8(13)16-3)5-4-6-19-12/h4-5,7H,6H2,1-3H3/t7-/m0/s1.
What are the key properties of methyl (11S)-3,3-dimethyl-1,5-dioxo-2,4-dioxa-7-thiaspiro[5.5]undec-9-ene-11-carboxylate?
methyl (11S)-3,3-dimethyl-1,5-dioxo-2,4-dioxa-7-thiaspiro[5.5]undec-9-ene-11-carboxylate has a molecular weight of 286.31 g/mol, XLogP of 0.65, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (11S)-3,3-dimethyl-1,5-dioxo-2,4-dioxa-7-thiaspiro[5.5]undec-9-ene-11-carboxylate is sourced from PubChem (CID 139090810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).