(1S,2S,6R,7R)-4-(4-ethyl-2-methylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

C16H18O3S — CID 59584611

IUPAC(1S,2S,6R,7R)-4-(4-ethyl-2-methylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCc1csc(C)c1C1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CC[C@H]2O1
InChIInChI=1S/C16H18O3S/c1-3-8-6-20-7(2)11(8)14-15(17)12-9-4-5-10(19-9)13(12)16(14)18/h6,9-10,12-14H,3-5H2,1-2H3/t9-,10+,12+,13-,14?
InChIKeyLYLWDDFCEXMBPG-YENVBVIYSA-N
MW290.38 g/mol
LogP2.65
Rot. Bonds2

About (1S,2S,6R,7R)-4-(4-ethyl-2-methylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,2S,6R,7R)-4-(4-ethyl-2-methylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 59584611) has the molecular formula C16H18O3S and a molecular weight of 290.38 g/mol. Its IUPAC name is (1S,2S,6R,7R)-4-(4-ethyl-2-methylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6R,7R)-4-(4-ethyl-2-methylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID59584611
Molecular FormulaC16H18O3S
Molecular Weight290.38 g/mol
Exact Mass290.10
IUPAC Name(1S,2S,6R,7R)-4-(4-ethyl-2-methylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCc1csc(C)c1C1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CC[C@H]2O1
InChIInChI=1S/C16H18O3S/c1-3-8-6-20-7(2)11(8)14-15(17)12-9-4-5-10(19-9)13(12)16(14)18/h6,9-10,12-14H,3-5H2,1-2H3/t9-,10+,12+,13-,14?
InChIKeyLYLWDDFCEXMBPG-YENVBVIYSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R)-4-(4-ethyl-2-methylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2S,6R,7R)-4-(4-ethyl-2-methylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 59584611) is (1S,2S,6R,7R)-4-(4-ethyl-2-methylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2S,6R,7R)-4-(4-ethyl-2-methylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2S,6R,7R)-4-(4-ethyl-2-methylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is CCc1csc(C)c1C1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CC[C@H]2O1.
What is the InChIKey of (1S,2S,6R,7R)-4-(4-ethyl-2-methylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is LYLWDDFCEXMBPG-YENVBVIYSA-N. The full InChI is InChI=1S/C16H18O3S/c1-3-8-6-20-7(2)11(8)14-15(17)12-9-4-5-10(19-9)13(12)16(14)18/h6,9-10,12-14H,3-5H2,1-2H3/t9-,10+,12+,13-,14?.
What are the key properties of (1S,2S,6R,7R)-4-(4-ethyl-2-methylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2S,6R,7R)-4-(4-ethyl-2-methylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 290.38 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R)-4-(4-ethyl-2-methylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 59584611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).