(1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1R)-1-thiophen-2-ylpropoxy]-3-oxatricyclo[5.2.1.02,6]decane

C19H28O2S — CID 15091801

IUPAC(1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1R)-1-thiophen-2-ylpropoxy]-3-oxatricyclo[5.2.1.02,6]decane
SMILESCC[C@@H](O[C@@H]1C[C@H]2[C@H]3CC[C@@](C)([C@H]2O1)C3(C)C)c1cccs1
InChIInChI=1S/C19H28O2S/c1-5-14(15-7-6-10-22-15)20-16-11-12-13-8-9-19(4,17(12)21-16)18(13,2)3/h6-7,10,12-14,16-17H,5,8-9,11H2,1-4H3/t12-,13+,14+,16-,17-,19-/m0/s1
InChIKeyJDUFNIZKNMEJGE-GDMJTJHESA-N
MW320.50 g/mol
LogP5.40
Rot. Bonds4

About (1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1R)-1-thiophen-2-ylpropoxy]-3-oxatricyclo[5.2.1.02,6]decane

(1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1R)-1-thiophen-2-ylpropoxy]-3-oxatricyclo[5.2.1.02,6]decane (PubChem CID 15091801) 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-thiophen-2-ylpropoxy]-3-oxatricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Name(1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1R)-1-thiophen-2-ylpropoxy]-3-oxatricyclo[5.2.1.02,6]decane
PubChem CID15091801
Molecular FormulaC19H28O2S
Molecular Weight320.50 g/mol
Exact Mass320.18
IUPAC Name(1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1R)-1-thiophen-2-ylpropoxy]-3-oxatricyclo[5.2.1.02,6]decane
SMILESCC[C@@H](O[C@@H]1C[C@H]2[C@H]3CC[C@@](C)([C@H]2O1)C3(C)C)c1cccs1
InChIInChI=1S/C19H28O2S/c1-5-14(15-7-6-10-22-15)20-16-11-12-13-8-9-19(4,17(12)21-16)18(13,2)3/h6-7,10,12-14,16-17H,5,8-9,11H2,1-4H3/t12-,13+,14+,16-,17-,19-/m0/s1
InChIKeyJDUFNIZKNMEJGE-GDMJTJHESA-N
XLogP5.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.50
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1R)-1-thiophen-2-ylpropoxy]-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-thiophen-2-ylpropoxy]-3-oxatricyclo[5.2.1.02,6]decane?
The IUPAC name of (1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1R)-1-thiophen-2-ylpropoxy]-3-oxatricyclo[5.2.1.02,6]decane (CID 15091801) is (1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1R)-1-thiophen-2-ylpropoxy]-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-thiophen-2-ylpropoxy]-3-oxatricyclo[5.2.1.02,6]decane?
The canonical SMILES for (1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1R)-1-thiophen-2-ylpropoxy]-3-oxatricyclo[5.2.1.02,6]decane is CC[C@@H](O[C@@H]1C[C@H]2[C@H]3CC[C@@](C)([C@H]2O1)C3(C)C)c1cccs1.
What is the InChIKey of (1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1R)-1-thiophen-2-ylpropoxy]-3-oxatricyclo[5.2.1.02,6]decane?
The InChIKey is JDUFNIZKNMEJGE-GDMJTJHESA-N. The full InChI is InChI=1S/C19H28O2S/c1-5-14(15-7-6-10-22-15)20-16-11-12-13-8-9-19(4,17(12)21-16)18(13,2)3/h6-7,10,12-14,16-17H,5,8-9,11H2,1-4H3/t12-,13+,14+,16-,17-,19-/m0/s1.
What are the key properties of (1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1R)-1-thiophen-2-ylpropoxy]-3-oxatricyclo[5.2.1.02,6]decane?
(1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1R)-1-thiophen-2-ylpropoxy]-3-oxatricyclo[5.2.1.02,6]decane has a molecular weight of 320.50 g/mol, XLogP of 5.40, 4 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-thiophen-2-ylpropoxy]-3-oxatricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 15091801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).