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

C22H18O3S — CID 59584616

IUPAC(1R,2R,6S,7S)-4-[2-methyl-5-(2-phenylethynyl)thiophen-3-yl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1sc(C#Cc2ccccc2)cc1C1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CC[C@H]2O1
InChIInChI=1S/C22H18O3S/c1-12-15(11-14(26-12)8-7-13-5-3-2-4-6-13)18-21(23)19-16-9-10-17(25-16)20(19)22(18)24/h2-6,11,16-20H,9-10H2,1H3/t16-,17+,18?,19+,20-
InChIKeyMYHVIAXHOADOBR-BQLLLVQKSA-N
MW362.45 g/mol
LogP3.49
Rot. Bonds1

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

(1R,2R,6S,7S)-4-[2-methyl-5-(2-phenylethynyl)thiophen-3-yl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 59584616) has the molecular formula C22H18O3S and a molecular weight of 362.45 g/mol. Its IUPAC name is (1R,2R,6S,7S)-4-[2-methyl-5-(2-phenylethynyl)thiophen-3-yl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7S)-4-[2-methyl-5-(2-phenylethynyl)thiophen-3-yl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID59584616
Molecular FormulaC22H18O3S
Molecular Weight362.45 g/mol
Exact Mass362.10
IUPAC Name(1R,2R,6S,7S)-4-[2-methyl-5-(2-phenylethynyl)thiophen-3-yl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1sc(C#Cc2ccccc2)cc1C1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CC[C@H]2O1
InChIInChI=1S/C22H18O3S/c1-12-15(11-14(26-12)8-7-13-5-3-2-4-6-13)18-21(23)19-16-9-10-17(25-16)20(19)22(18)24/h2-6,11,16-20H,9-10H2,1H3/t16-,17+,18?,19+,20-
InChIKeyMYHVIAXHOADOBR-BQLLLVQKSA-N
XLogP3.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,6S,7S)-4-[2-methyl-5-(2-phenylethynyl)thiophen-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 (1R,2R,6S,7S)-4-[2-methyl-5-(2-phenylethynyl)thiophen-3-yl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2R,6S,7S)-4-[2-methyl-5-(2-phenylethynyl)thiophen-3-yl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 59584616) is (1R,2R,6S,7S)-4-[2-methyl-5-(2-phenylethynyl)thiophen-3-yl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7S)-4-[2-methyl-5-(2-phenylethynyl)thiophen-3-yl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2R,6S,7S)-4-[2-methyl-5-(2-phenylethynyl)thiophen-3-yl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is Cc1sc(C#Cc2ccccc2)cc1C1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CC[C@H]2O1.
What is the InChIKey of (1R,2R,6S,7S)-4-[2-methyl-5-(2-phenylethynyl)thiophen-3-yl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is MYHVIAXHOADOBR-BQLLLVQKSA-N. The full InChI is InChI=1S/C22H18O3S/c1-12-15(11-14(26-12)8-7-13-5-3-2-4-6-13)18-21(23)19-16-9-10-17(25-16)20(19)22(18)24/h2-6,11,16-20H,9-10H2,1H3/t16-,17+,18?,19+,20-.
What are the key properties of (1R,2R,6S,7S)-4-[2-methyl-5-(2-phenylethynyl)thiophen-3-yl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2R,6S,7S)-4-[2-methyl-5-(2-phenylethynyl)thiophen-3-yl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 362.45 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S)-4-[2-methyl-5-(2-phenylethynyl)thiophen-3-yl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 59584616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).