diethyl (3R,3aR,6aS)-3-(ethoxycarbothioylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1,1-dicarboxylate

C18H28O5S2 — CID 10927219

IUPACdiethyl (3R,3aR,6aS)-3-(ethoxycarbothioylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@@H](CSC(=S)OCC)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C18H28O5S2/c1-4-21-15(19)18(16(20)22-5-2)10-12(11-25-17(24)23-6-3)13-8-7-9-14(13)18/h12-14H,4-11H2,1-3H3/t12-,13-,14-/m0/s1
InChIKeyWGBICRIOGOTJHT-IHRRRGAJSA-N
MW388.55 g/mol
LogP3.59
Rot. Bonds7

About diethyl (3R,3aR,6aS)-3-(ethoxycarbothioylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1,1-dicarboxylate

diethyl (3R,3aR,6aS)-3-(ethoxycarbothioylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1,1-dicarboxylate (PubChem CID 10927219) has the molecular formula C18H28O5S2 and a molecular weight of 388.55 g/mol. Its IUPAC name is diethyl (3R,3aR,6aS)-3-(ethoxycarbothioylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (3R,3aR,6aS)-3-(ethoxycarbothioylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1,1-dicarboxylate
PubChem CID10927219
Molecular FormulaC18H28O5S2
Molecular Weight388.55 g/mol
Exact Mass388.14
IUPAC Namediethyl (3R,3aR,6aS)-3-(ethoxycarbothioylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@@H](CSC(=S)OCC)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C18H28O5S2/c1-4-21-15(19)18(16(20)22-5-2)10-12(11-25-17(24)23-6-3)13-8-7-9-14(13)18/h12-14H,4-11H2,1-3H3/t12-,13-,14-/m0/s1
InChIKeyWGBICRIOGOTJHT-IHRRRGAJSA-N
XLogP3.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze diethyl (3R,3aR,6aS)-3-(ethoxycarbothioylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1,1-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl (1S,6S)-7-methylbicyclo[4.1.0]heptane-7-carboxylate
CID 6932755
trans-dimethyl (2R,3R)-3-(2-cyclopropyl-2-oxoethyl)-2-ethoxycarbothioylsulfanylcyclobutane-1,1-dicarboxylate
CID 101084618
diethyl 2-fluorocyclopropane-1,1-dicarboxylate
CID 134464391
diethyl 2-(bromomethyl)cyclopropane-1,1-dicarboxylate
CID 12740750
cis-dimethyl (2S,3R)-2-ethoxycarbothioylsulfanyl-3-(2-ethoxy-2-oxoethyl)cyclobutane-1,1-dicarboxylate
CID 15530646
diethyl 4-oxo-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,1-dicarboxylate
CID 14817744
diethyl 2-propylcyclopropane-1,1-dicarboxylate
CID 14811904
O-ethyl ethylsulfanylmethanethioate;propanoic acid
CID 175095142
diethyl 2-propan-2-ylcyclopentane-1,1-dicarboxylate
CID 15550872
dimethyl (3S,3aS,7aR)-3-[[dimethyl(phenyl)silyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindene-1,1-dicarboxylate
CID 10572379
diethyl (2R)-2-methylsulfonylcyclopropane-1,1-dicarboxylate
CID 99998367
diethyl 2-methylsulfonylcyclopropane-1,1-dicarboxylate
CID 102568908

Frequently Asked Questions

What is the IUPAC name of diethyl (3R,3aR,6aS)-3-(ethoxycarbothioylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1,1-dicarboxylate?
The IUPAC name of diethyl (3R,3aR,6aS)-3-(ethoxycarbothioylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1,1-dicarboxylate (CID 10927219) is diethyl (3R,3aR,6aS)-3-(ethoxycarbothioylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1,1-dicarboxylate.
What is the SMILES notation for diethyl (3R,3aR,6aS)-3-(ethoxycarbothioylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1,1-dicarboxylate?
The canonical SMILES for diethyl (3R,3aR,6aS)-3-(ethoxycarbothioylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C[C@@H](CSC(=S)OCC)[C@@H]2CCC[C@@H]21.
What is the InChIKey of diethyl (3R,3aR,6aS)-3-(ethoxycarbothioylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1,1-dicarboxylate?
The InChIKey is WGBICRIOGOTJHT-IHRRRGAJSA-N. The full InChI is InChI=1S/C18H28O5S2/c1-4-21-15(19)18(16(20)22-5-2)10-12(11-25-17(24)23-6-3)13-8-7-9-14(13)18/h12-14H,4-11H2,1-3H3/t12-,13-,14-/m0/s1.
What are the key properties of diethyl (3R,3aR,6aS)-3-(ethoxycarbothioylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1,1-dicarboxylate?
diethyl (3R,3aR,6aS)-3-(ethoxycarbothioylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1,1-dicarboxylate has a molecular weight of 388.55 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3R,3aR,6aS)-3-(ethoxycarbothioylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1,1-dicarboxylate is sourced from PubChem (CID 10927219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).