ethyl (1S,2R,6S,7R,8S)-3,5-dioxo-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-8-carboxylate

C11H12O5S — CID 131846445

IUPACethyl (1S,2R,6S,7R,8S)-3,5-dioxo-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]2O[C@H]1[C@H]1C(=O)SC(=O)[C@H]12
InChIInChI=1S/C11H12O5S/c1-2-15-9(12)4-3-5-6-7(8(4)16-5)11(14)17-10(6)13/h4-8H,2-3H2,1H3/t4-,5-,6-,7-,8+/m0/s1
InChIKeyXOCQTVSSYNHWTF-DMHSOCPYSA-N
MW256.28 g/mol
LogP0.37
Rot. Bonds2

About ethyl (1S,2R,6S,7R,8S)-3,5-dioxo-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-8-carboxylate

ethyl (1S,2R,6S,7R,8S)-3,5-dioxo-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-8-carboxylate (PubChem CID 131846445) has the molecular formula C11H12O5S and a molecular weight of 256.28 g/mol. Its IUPAC name is ethyl (1S,2R,6S,7R,8S)-3,5-dioxo-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-8-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,6S,7R,8S)-3,5-dioxo-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-8-carboxylate
PubChem CID131846445
Molecular FormulaC11H12O5S
Molecular Weight256.28 g/mol
Exact Mass256.04
IUPAC Nameethyl (1S,2R,6S,7R,8S)-3,5-dioxo-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]2O[C@H]1[C@H]1C(=O)SC(=O)[C@H]12
InChIInChI=1S/C11H12O5S/c1-2-15-9(12)4-3-5-6-7(8(4)16-5)11(14)17-10(6)13/h4-8H,2-3H2,1H3/t4-,5-,6-,7-,8+/m0/s1
InChIKeyXOCQTVSSYNHWTF-DMHSOCPYSA-N
XLogP0.37
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (1S,2R,6S,7R,8S)-3,5-dioxo-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-8-carboxylate 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 2-propanoylcyclopropane-1-carboxylate
CID 59593706
trans-ethyl (1R,2R)-2-propanoylcyclopropane-1-carboxylate
CID 67601467
cis-diethyl (1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
CID 26967535
ethyl 2-aminocyclopropane-1-carboxylate
CID 53488445
ethyl 2-acetylcyclopropane-1-carboxylate
CID 12537328
trans-ethyl (1R,2R)-2-carbonochloridoylcyclopropane-1-carboxylate
CID 12547530
trans-diethyl (1S,2S)-4-propan-2-ylidenecyclopentane-1,2-dicarboxylate
CID 22215804
cis-ethyl (1R,2S)-2-acetylcyclobutane-1-carboxylate
CID 165354551
2-ethoxycarbonylcyclobutane-1-carboxylic acid
CID 19889622
4-O-[15-(4-dodecoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypentadecyl] 3-O-dodecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310748
diundecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 86223918
diethyl (3S,4S)-6-oxopiperidine-3,4-dicarboxylate
CID 101129718

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,6S,7R,8S)-3,5-dioxo-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-8-carboxylate?
The IUPAC name of ethyl (1S,2R,6S,7R,8S)-3,5-dioxo-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-8-carboxylate (CID 131846445) is ethyl (1S,2R,6S,7R,8S)-3,5-dioxo-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-8-carboxylate.
What is the SMILES notation for ethyl (1S,2R,6S,7R,8S)-3,5-dioxo-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-8-carboxylate?
The canonical SMILES for ethyl (1S,2R,6S,7R,8S)-3,5-dioxo-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-8-carboxylate is CCOC(=O)[C@H]1C[C@@H]2O[C@H]1[C@H]1C(=O)SC(=O)[C@H]12.
What is the InChIKey of ethyl (1S,2R,6S,7R,8S)-3,5-dioxo-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-8-carboxylate?
The InChIKey is XOCQTVSSYNHWTF-DMHSOCPYSA-N. The full InChI is InChI=1S/C11H12O5S/c1-2-15-9(12)4-3-5-6-7(8(4)16-5)11(14)17-10(6)13/h4-8H,2-3H2,1H3/t4-,5-,6-,7-,8+/m0/s1.
What are the key properties of ethyl (1S,2R,6S,7R,8S)-3,5-dioxo-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-8-carboxylate?
ethyl (1S,2R,6S,7R,8S)-3,5-dioxo-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-8-carboxylate has a molecular weight of 256.28 g/mol, XLogP of 0.37, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,6S,7R,8S)-3,5-dioxo-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-8-carboxylate is sourced from PubChem (CID 131846445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).