3,3,9-trimethyl-2,4-dioxa-7-thiaspiro[5.5]undec-9-ene-1,5-dione

C11H14O4S — CID 102388757

IUPAC3,3,9-trimethyl-2,4-dioxa-7-thiaspiro[5.5]undec-9-ene-1,5-dione
SMILESCC1=CCC2(SC1)C(=O)OC(C)(C)OC2=O
InChIInChI=1S/C11H14O4S/c1-7-4-5-11(16-6-7)8(12)14-10(2,3)15-9(11)13/h4H,5-6H2,1-3H3
InChIKeyVEENUPXABJNJAU-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.64
Rot. Bonds

About 3,3,9-trimethyl-2,4-dioxa-7-thiaspiro[5.5]undec-9-ene-1,5-dione

3,3,9-trimethyl-2,4-dioxa-7-thiaspiro[5.5]undec-9-ene-1,5-dione (PubChem CID 102388757) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 3,3,9-trimethyl-2,4-dioxa-7-thiaspiro[5.5]undec-9-ene-1,5-dione.

Molecular Properties

Compound Name3,3,9-trimethyl-2,4-dioxa-7-thiaspiro[5.5]undec-9-ene-1,5-dione
PubChem CID102388757
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name3,3,9-trimethyl-2,4-dioxa-7-thiaspiro[5.5]undec-9-ene-1,5-dione
SMILESCC1=CCC2(SC1)C(=O)OC(C)(C)OC2=O
InChIInChI=1S/C11H14O4S/c1-7-4-5-11(16-6-7)8(12)14-10(2,3)15-9(11)13/h4H,5-6H2,1-3H3
InChIKeyVEENUPXABJNJAU-UHFFFAOYSA-N
XLogP1.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3,3,9-trimethyl-2,4-dioxa-7-thiaspiro[5.5]undec-9-ene-1,5-dione?
The IUPAC name of 3,3,9-trimethyl-2,4-dioxa-7-thiaspiro[5.5]undec-9-ene-1,5-dione (CID 102388757) is 3,3,9-trimethyl-2,4-dioxa-7-thiaspiro[5.5]undec-9-ene-1,5-dione.
What is the SMILES notation for 3,3,9-trimethyl-2,4-dioxa-7-thiaspiro[5.5]undec-9-ene-1,5-dione?
The canonical SMILES for 3,3,9-trimethyl-2,4-dioxa-7-thiaspiro[5.5]undec-9-ene-1,5-dione is CC1=CCC2(SC1)C(=O)OC(C)(C)OC2=O.
What is the InChIKey of 3,3,9-trimethyl-2,4-dioxa-7-thiaspiro[5.5]undec-9-ene-1,5-dione?
The InChIKey is VEENUPXABJNJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-7-4-5-11(16-6-7)8(12)14-10(2,3)15-9(11)13/h4H,5-6H2,1-3H3.
What are the key properties of 3,3,9-trimethyl-2,4-dioxa-7-thiaspiro[5.5]undec-9-ene-1,5-dione?
3,3,9-trimethyl-2,4-dioxa-7-thiaspiro[5.5]undec-9-ene-1,5-dione has a molecular weight of 242.30 g/mol, XLogP of 1.64, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,9-trimethyl-2,4-dioxa-7-thiaspiro[5.5]undec-9-ene-1,5-dione is sourced from PubChem (CID 102388757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).