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

C17H20O3S — CID 59584667

IUPAC(1S,2S,6R,7R)-4-(2,4-diethylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCc1csc(CC)c1C1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CC[C@H]2O1
InChIInChI=1S/C17H20O3S/c1-3-8-7-21-11(4-2)12(8)15-16(18)13-9-5-6-10(20-9)14(13)17(15)19/h7,9-10,13-15H,3-6H2,1-2H3/t9-,10+,13+,14-,15?
InChIKeyNESVYQNWGDVZKV-XKWPVJITSA-N
MW304.41 g/mol
LogP2.90
Rot. Bonds3

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

(1S,2S,6R,7R)-4-(2,4-diethylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 59584667) has the molecular formula C17H20O3S and a molecular weight of 304.41 g/mol. Its IUPAC name is (1S,2S,6R,7R)-4-(2,4-diethylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6R,7R)-4-(2,4-diethylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID59584667
Molecular FormulaC17H20O3S
Molecular Weight304.41 g/mol
Exact Mass304.11
IUPAC Name(1S,2S,6R,7R)-4-(2,4-diethylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCc1csc(CC)c1C1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CC[C@H]2O1
InChIInChI=1S/C17H20O3S/c1-3-8-7-21-11(4-2)12(8)15-16(18)13-9-5-6-10(20-9)14(13)17(15)19/h7,9-10,13-15H,3-6H2,1-2H3/t9-,10+,13+,14-,15?
InChIKeyNESVYQNWGDVZKV-XKWPVJITSA-N
XLogP2.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,6R,7R)-4-(2,4-diethylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R)-4-(2,4-diethylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2S,6R,7R)-4-(2,4-diethylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 59584667) is (1S,2S,6R,7R)-4-(2,4-diethylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2S,6R,7R)-4-(2,4-diethylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2S,6R,7R)-4-(2,4-diethylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is CCc1csc(CC)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-(2,4-diethylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is NESVYQNWGDVZKV-XKWPVJITSA-N. The full InChI is InChI=1S/C17H20O3S/c1-3-8-7-21-11(4-2)12(8)15-16(18)13-9-5-6-10(20-9)14(13)17(15)19/h7,9-10,13-15H,3-6H2,1-2H3/t9-,10+,13+,14-,15?.
What are the key properties of (1S,2S,6R,7R)-4-(2,4-diethylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2S,6R,7R)-4-(2,4-diethylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 304.41 g/mol, XLogP of 2.90, 3 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-(2,4-diethylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 59584667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).