methyl 4,7-dimethyl-2,2-dioxo-3,6-dioxa-2λ6-thiabicyclo[3.2.1]octane-1-carboxylate

C9H14O6S — CID 163718859

IUPACmethyl 4,7-dimethyl-2,2-dioxo-3,6-dioxa-2λ6-thiabicyclo[3.2.1]octane-1-carboxylate
SMILESCOC(=O)C12CC(OC1C)C(C)OS2(=O)=O
InChIInChI=1S/C9H14O6S/c1-5-7-4-9(6(2)14-7,8(10)13-3)16(11,12)15-5/h5-7H,4H2,1-3H3
InChIKeyKPSMANOKGDIZCS-UHFFFAOYSA-N
MW250.27 g/mol
LogP-0.18
Rot. Bonds1

About methyl 4,7-dimethyl-2,2-dioxo-3,6-dioxa-2λ6-thiabicyclo[3.2.1]octane-1-carboxylate

methyl 4,7-dimethyl-2,2-dioxo-3,6-dioxa-2λ6-thiabicyclo[3.2.1]octane-1-carboxylate (PubChem CID 163718859) has the molecular formula C9H14O6S and a molecular weight of 250.27 g/mol. Its IUPAC name is methyl 4,7-dimethyl-2,2-dioxo-3,6-dioxa-2λ6-thiabicyclo[3.2.1]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4,7-dimethyl-2,2-dioxo-3,6-dioxa-2λ6-thiabicyclo[3.2.1]octane-1-carboxylate
PubChem CID163718859
Molecular FormulaC9H14O6S
Molecular Weight250.27 g/mol
Exact Mass250.05
IUPAC Namemethyl 4,7-dimethyl-2,2-dioxo-3,6-dioxa-2λ6-thiabicyclo[3.2.1]octane-1-carboxylate
SMILESCOC(=O)C12CC(OC1C)C(C)OS2(=O)=O
InChIInChI=1S/C9H14O6S/c1-5-7-4-9(6(2)14-7,8(10)13-3)16(11,12)15-5/h5-7H,4H2,1-3H3
InChIKeyKPSMANOKGDIZCS-UHFFFAOYSA-N
XLogP-0.18
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl 4,7-dimethyl-2,2-dioxo-3,6-dioxa-2λ6-thiabicyclo[3.2.1]octane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4,7-dimethyl-2,2-dioxo-3,6-dioxa-2λ6-thiabicyclo[3.2.1]octane-1-carboxylate?
The IUPAC name of methyl 4,7-dimethyl-2,2-dioxo-3,6-dioxa-2λ6-thiabicyclo[3.2.1]octane-1-carboxylate (CID 163718859) is methyl 4,7-dimethyl-2,2-dioxo-3,6-dioxa-2λ6-thiabicyclo[3.2.1]octane-1-carboxylate.
What is the SMILES notation for methyl 4,7-dimethyl-2,2-dioxo-3,6-dioxa-2λ6-thiabicyclo[3.2.1]octane-1-carboxylate?
The canonical SMILES for methyl 4,7-dimethyl-2,2-dioxo-3,6-dioxa-2λ6-thiabicyclo[3.2.1]octane-1-carboxylate is COC(=O)C12CC(OC1C)C(C)OS2(=O)=O.
What is the InChIKey of methyl 4,7-dimethyl-2,2-dioxo-3,6-dioxa-2λ6-thiabicyclo[3.2.1]octane-1-carboxylate?
The InChIKey is KPSMANOKGDIZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O6S/c1-5-7-4-9(6(2)14-7,8(10)13-3)16(11,12)15-5/h5-7H,4H2,1-3H3.
What are the key properties of methyl 4,7-dimethyl-2,2-dioxo-3,6-dioxa-2λ6-thiabicyclo[3.2.1]octane-1-carboxylate?
methyl 4,7-dimethyl-2,2-dioxo-3,6-dioxa-2λ6-thiabicyclo[3.2.1]octane-1-carboxylate has a molecular weight of 250.27 g/mol, XLogP of -0.18, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,7-dimethyl-2,2-dioxo-3,6-dioxa-2λ6-thiabicyclo[3.2.1]octane-1-carboxylate is sourced from PubChem (CID 163718859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).