methyl 2,2-diethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate

C12H18O6S — CID 138520013

IUPACmethyl 2,2-diethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate
SMILESCCC1(CC)C2CC3(C(=O)OC)C(O2)C1OS3(=O)=O
InChIInChI=1S/C12H18O6S/c1-4-11(5-2)7-6-12(10(13)16-3)9(17-7)8(11)18-19(12,14)15/h7-9H,4-6H2,1-3H3
InChIKeyVOQIODJLKCOGQH-UHFFFAOYSA-N
MW290.34 g/mol
LogP0.60
Rot. Bonds3

About methyl 2,2-diethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate

methyl 2,2-diethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate (PubChem CID 138520013) has the molecular formula C12H18O6S and a molecular weight of 290.34 g/mol. Its IUPAC name is methyl 2,2-diethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-diethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate
PubChem CID138520013
Molecular FormulaC12H18O6S
Molecular Weight290.34 g/mol
Exact Mass290.08
IUPAC Namemethyl 2,2-diethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate
SMILESCCC1(CC)C2CC3(C(=O)OC)C(O2)C1OS3(=O)=O
InChIInChI=1S/C12H18O6S/c1-4-11(5-2)7-6-12(10(13)16-3)9(17-7)8(11)18-19(12,14)15/h7-9H,4-6H2,1-3H3
InChIKeyVOQIODJLKCOGQH-UHFFFAOYSA-N
XLogP0.60
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2,2-diethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate with MolForge

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Related Compounds

methyl 2-hydroxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate
CID 90266714
methyl 4,7-dimethyl-2,2-dioxo-3,6-dioxa-2λ6-thiabicyclo[3.2.1]octane-1-carboxylate
CID 163718859
dimethyl 6-oxabicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 14970965
trans-methyl (1S,3R)-1-ethyl-3-hydroxycyclopentane-1-carboxylate
CID 99996868
dimethyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecane-2,7-dicarboxylate
CID 3519401
methyl 3-ethyl-2,3-dimethyloxirane-2-carboxylate
CID 12916411
methyl (1S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 59963702
methyl 3-(hydroxymethyl)-1-methoxycyclobutane-1-carboxylate
CID 178200449
methyl 4-ethyl-2-fluoro-4-methylbicyclo[1.1.0]butane-2-carboxylate
CID 134474597
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylate
CID 24729717
dimethyl (1R,3R,6R,8R)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-2,7-dicarboxylate
CID 98156668
methyl 1-ethyl-2,2-dimethylcyclopropane-1-carboxylate
CID 116842789

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-diethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate?
The IUPAC name of methyl 2,2-diethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate (CID 138520013) is methyl 2,2-diethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate.
What is the SMILES notation for methyl 2,2-diethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate?
The canonical SMILES for methyl 2,2-diethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate is CCC1(CC)C2CC3(C(=O)OC)C(O2)C1OS3(=O)=O.
What is the InChIKey of methyl 2,2-diethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate?
The InChIKey is VOQIODJLKCOGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6S/c1-4-11(5-2)7-6-12(10(13)16-3)9(17-7)8(11)18-19(12,14)15/h7-9H,4-6H2,1-3H3.
What are the key properties of methyl 2,2-diethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate?
methyl 2,2-diethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate has a molecular weight of 290.34 g/mol, XLogP of 0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-diethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate is sourced from PubChem (CID 138520013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).