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

C19H28O2S — CID 15091810

IUPAC(1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1R)-1-(5-methylthiophen-2-yl)ethoxy]-3-oxatricyclo[5.2.1.02,6]decane
SMILESCc1ccc([C@@H](C)O[C@@H]2C[C@H]3[C@H]4CC[C@@](C)([C@H]3O2)C4(C)C)s1
InChIInChI=1S/C19H28O2S/c1-11-6-7-15(22-11)12(2)20-16-10-13-14-8-9-19(5,17(13)21-16)18(14,3)4/h6-7,12-14,16-17H,8-10H2,1-5H3/t12-,13+,14-,16+,17+,19+/m1/s1
InChIKeyGGIDABSCISPPSH-YDMXMDNUSA-N
MW320.50 g/mol
LogP5.32
Rot. Bonds3

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

(1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1R)-1-(5-methylthiophen-2-yl)ethoxy]-3-oxatricyclo[5.2.1.02,6]decane (PubChem CID 15091810) has the molecular formula C19H28O2S and a molecular weight of 320.50 g/mol. Its IUPAC name is (1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1R)-1-(5-methylthiophen-2-yl)ethoxy]-3-oxatricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Name(1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1R)-1-(5-methylthiophen-2-yl)ethoxy]-3-oxatricyclo[5.2.1.02,6]decane
PubChem CID15091810
Molecular FormulaC19H28O2S
Molecular Weight320.50 g/mol
Exact Mass320.18
IUPAC Name(1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1R)-1-(5-methylthiophen-2-yl)ethoxy]-3-oxatricyclo[5.2.1.02,6]decane
SMILESCc1ccc([C@@H](C)O[C@@H]2C[C@H]3[C@H]4CC[C@@](C)([C@H]3O2)C4(C)C)s1
InChIInChI=1S/C19H28O2S/c1-11-6-7-15(22-11)12(2)20-16-10-13-14-8-9-19(5,17(13)21-16)18(14,3)4/h6-7,12-14,16-17H,8-10H2,1-5H3/t12-,13+,14-,16+,17+,19+/m1/s1
InChIKeyGGIDABSCISPPSH-YDMXMDNUSA-N
XLogP5.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.50
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1R)-1-(5-methylthiophen-2-yl)ethoxy]-3-oxatricyclo[5.2.1.02,6]decane?
The IUPAC name of (1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1R)-1-(5-methylthiophen-2-yl)ethoxy]-3-oxatricyclo[5.2.1.02,6]decane (CID 15091810) is (1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1R)-1-(5-methylthiophen-2-yl)ethoxy]-3-oxatricyclo[5.2.1.02,6]decane.
What is the SMILES notation for (1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1R)-1-(5-methylthiophen-2-yl)ethoxy]-3-oxatricyclo[5.2.1.02,6]decane?
The canonical SMILES for (1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1R)-1-(5-methylthiophen-2-yl)ethoxy]-3-oxatricyclo[5.2.1.02,6]decane is Cc1ccc([C@@H](C)O[C@@H]2C[C@H]3[C@H]4CC[C@@](C)([C@H]3O2)C4(C)C)s1.
What is the InChIKey of (1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1R)-1-(5-methylthiophen-2-yl)ethoxy]-3-oxatricyclo[5.2.1.02,6]decane?
The InChIKey is GGIDABSCISPPSH-YDMXMDNUSA-N. The full InChI is InChI=1S/C19H28O2S/c1-11-6-7-15(22-11)12(2)20-16-10-13-14-8-9-19(5,17(13)21-16)18(14,3)4/h6-7,12-14,16-17H,8-10H2,1-5H3/t12-,13+,14-,16+,17+,19+/m1/s1.
What are the key properties of (1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1R)-1-(5-methylthiophen-2-yl)ethoxy]-3-oxatricyclo[5.2.1.02,6]decane?
(1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1R)-1-(5-methylthiophen-2-yl)ethoxy]-3-oxatricyclo[5.2.1.02,6]decane has a molecular weight of 320.50 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1R)-1-(5-methylthiophen-2-yl)ethoxy]-3-oxatricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 15091810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).