dimethyl (1'S,3'R,5'R,7'R)-6'-oxospiro[1,3-dithiolane-2,2'-bicyclo[3.3.1]nonane]-3',7'-dicarboxylate

C15H20O5S2 — CID 98076415

IUPACdimethyl (1'S,3'R,5'R,7'R)-6'-oxospiro[1,3-dithiolane-2,2'-bicyclo[3.3.1]nonane]-3',7'-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2C[C@H](C[C@H](C(=O)OC)C23SCCS3)C1=O
InChIInChI=1S/C15H20O5S2/c1-19-13(17)10-7-9-5-8(12(10)16)6-11(14(18)20-2)15(9)21-3-4-22-15/h8-11H,3-7H2,1-2H3/t8-,9+,10-,11-/m1/s1
InChIKeyPPOMXPITWUCVEV-LMLFDSFASA-N
MW344.45 g/mol
LogP1.74
Rot. Bonds2

About dimethyl (1'S,3'R,5'R,7'R)-6'-oxospiro[1,3-dithiolane-2,2'-bicyclo[3.3.1]nonane]-3',7'-dicarboxylate

dimethyl (1'S,3'R,5'R,7'R)-6'-oxospiro[1,3-dithiolane-2,2'-bicyclo[3.3.1]nonane]-3',7'-dicarboxylate (PubChem CID 98076415) has the molecular formula C15H20O5S2 and a molecular weight of 344.45 g/mol. Its IUPAC name is dimethyl (1'S,3'R,5'R,7'R)-6'-oxospiro[1,3-dithiolane-2,2'-bicyclo[3.3.1]nonane]-3',7'-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1'S,3'R,5'R,7'R)-6'-oxospiro[1,3-dithiolane-2,2'-bicyclo[3.3.1]nonane]-3',7'-dicarboxylate
PubChem CID98076415
Molecular FormulaC15H20O5S2
Molecular Weight344.45 g/mol
Exact Mass344.08
IUPAC Namedimethyl (1'S,3'R,5'R,7'R)-6'-oxospiro[1,3-dithiolane-2,2'-bicyclo[3.3.1]nonane]-3',7'-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2C[C@H](C[C@H](C(=O)OC)C23SCCS3)C1=O
InChIInChI=1S/C15H20O5S2/c1-19-13(17)10-7-9-5-8(12(10)16)6-11(14(18)20-2)15(9)21-3-4-22-15/h8-11H,3-7H2,1-2H3/t8-,9+,10-,11-/m1/s1
InChIKeyPPOMXPITWUCVEV-LMLFDSFASA-N
XLogP1.74
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dimethyl (1'S,3'R,5'R,7'R)-6'-oxospiro[1,3-dithiolane-2,2'-bicyclo[3.3.1]nonane]-3',7'-dicarboxylate with MolForge

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Related Compounds

dimethyl (1R,3S,5R,7S)-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 721750
methyl (2Z)-2-(2-methoxycarbonylcyclopropylidene)cyclopropane-1-carboxylate
CID 177449597
dimethyl 4,6-dioxocyclohexane-1,3-dicarboxylate
CID 142217658
tetramethyl 4-oxocyclohexane-1,1,3,5-tetracarboxylate
CID 574938
cis-methyl (1S,4R)-4-methyl-2-oxocyclopentane-1-carboxylate
CID 34177212
dimethyl (1S,2R,4R,5S)-3,6-dioxobicyclo[2.2.2]octane-2,5-dicarboxylate
CID 98538878
methyl (1R,5S,6R)-2,2'-dioxospiro[bicyclo[3.1.0]hexane-6,1'-cyclohexane]-3-carboxylate
CID 102458989
methyl 7-tert-butyl-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 56689736
trans-methyl (1S,3S)-2,2,3-trimethyl-4-oxocyclohexane-1-carboxylate
CID 99985123
methyl (1R)-2,2-dimethyl-3-oxocyclopentane-1-carboxylate
CID 14805634
methyl (1R,5R)-9-oxo-3-oxabicyclo[3.3.1]nonane-7-carboxylate
CID 98469521
methyl 2,2-dimethyl-3-methylidenecyclopentane-1-carboxylate
CID 71399973

Frequently Asked Questions

What is the IUPAC name of dimethyl (1'S,3'R,5'R,7'R)-6'-oxospiro[1,3-dithiolane-2,2'-bicyclo[3.3.1]nonane]-3',7'-dicarboxylate?
The IUPAC name of dimethyl (1'S,3'R,5'R,7'R)-6'-oxospiro[1,3-dithiolane-2,2'-bicyclo[3.3.1]nonane]-3',7'-dicarboxylate (CID 98076415) is dimethyl (1'S,3'R,5'R,7'R)-6'-oxospiro[1,3-dithiolane-2,2'-bicyclo[3.3.1]nonane]-3',7'-dicarboxylate.
What is the SMILES notation for dimethyl (1'S,3'R,5'R,7'R)-6'-oxospiro[1,3-dithiolane-2,2'-bicyclo[3.3.1]nonane]-3',7'-dicarboxylate?
The canonical SMILES for dimethyl (1'S,3'R,5'R,7'R)-6'-oxospiro[1,3-dithiolane-2,2'-bicyclo[3.3.1]nonane]-3',7'-dicarboxylate is COC(=O)[C@@H]1C[C@@H]2C[C@H](C[C@H](C(=O)OC)C23SCCS3)C1=O.
What is the InChIKey of dimethyl (1'S,3'R,5'R,7'R)-6'-oxospiro[1,3-dithiolane-2,2'-bicyclo[3.3.1]nonane]-3',7'-dicarboxylate?
The InChIKey is PPOMXPITWUCVEV-LMLFDSFASA-N. The full InChI is InChI=1S/C15H20O5S2/c1-19-13(17)10-7-9-5-8(12(10)16)6-11(14(18)20-2)15(9)21-3-4-22-15/h8-11H,3-7H2,1-2H3/t8-,9+,10-,11-/m1/s1.
What are the key properties of dimethyl (1'S,3'R,5'R,7'R)-6'-oxospiro[1,3-dithiolane-2,2'-bicyclo[3.3.1]nonane]-3',7'-dicarboxylate?
dimethyl (1'S,3'R,5'R,7'R)-6'-oxospiro[1,3-dithiolane-2,2'-bicyclo[3.3.1]nonane]-3',7'-dicarboxylate has a molecular weight of 344.45 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1'S,3'R,5'R,7'R)-6'-oxospiro[1,3-dithiolane-2,2'-bicyclo[3.3.1]nonane]-3',7'-dicarboxylate is sourced from PubChem (CID 98076415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).