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

C20H30O2S — CID 15091803

IUPAC(1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1R)-1-thiophen-2-ylbutoxy]-3-oxatricyclo[5.2.1.02,6]decane
SMILESCCC[C@@H](O[C@@H]1C[C@H]2[C@H]3CC[C@@](C)([C@H]2O1)C3(C)C)c1cccs1
InChIInChI=1S/C20H30O2S/c1-5-7-15(16-8-6-11-23-16)21-17-12-13-14-9-10-20(4,18(13)22-17)19(14,2)3/h6,8,11,13-15,17-18H,5,7,9-10,12H2,1-4H3/t13-,14+,15+,17-,18-,20-/m0/s1
InChIKeyFFQRPIMAUKHGGC-ORPRSPEYSA-N
MW334.53 g/mol
LogP5.79
Rot. Bonds5

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

(1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1R)-1-thiophen-2-ylbutoxy]-3-oxatricyclo[5.2.1.02,6]decane (PubChem CID 15091803) has the molecular formula C20H30O2S and a molecular weight of 334.53 g/mol. Its IUPAC name is (1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1R)-1-thiophen-2-ylbutoxy]-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-ylbutoxy]-3-oxatricyclo[5.2.1.02,6]decane
PubChem CID15091803
Molecular FormulaC20H30O2S
Molecular Weight334.53 g/mol
Exact Mass334.20
IUPAC Name(1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1R)-1-thiophen-2-ylbutoxy]-3-oxatricyclo[5.2.1.02,6]decane
SMILESCCC[C@@H](O[C@@H]1C[C@H]2[C@H]3CC[C@@](C)([C@H]2O1)C3(C)C)c1cccs1
InChIInChI=1S/C20H30O2S/c1-5-7-15(16-8-6-11-23-16)21-17-12-13-14-9-10-20(4,18(13)22-17)19(14,2)3/h6,8,11,13-15,17-18H,5,7,9-10,12H2,1-4H3/t13-,14+,15+,17-,18-,20-/m0/s1
InChIKeyFFQRPIMAUKHGGC-ORPRSPEYSA-N
XLogP5.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.53
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1R)-1-thiophen-2-ylbutoxy]-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-ylbutoxy]-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-ylbutoxy]-3-oxatricyclo[5.2.1.02,6]decane (CID 15091803) is (1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1R)-1-thiophen-2-ylbutoxy]-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-ylbutoxy]-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-ylbutoxy]-3-oxatricyclo[5.2.1.02,6]decane is CCC[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-ylbutoxy]-3-oxatricyclo[5.2.1.02,6]decane?
The InChIKey is FFQRPIMAUKHGGC-ORPRSPEYSA-N. The full InChI is InChI=1S/C20H30O2S/c1-5-7-15(16-8-6-11-23-16)21-17-12-13-14-9-10-20(4,18(13)22-17)19(14,2)3/h6,8,11,13-15,17-18H,5,7,9-10,12H2,1-4H3/t13-,14+,15+,17-,18-,20-/m0/s1.
What are the key properties of (1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1R)-1-thiophen-2-ylbutoxy]-3-oxatricyclo[5.2.1.02,6]decane?
(1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1R)-1-thiophen-2-ylbutoxy]-3-oxatricyclo[5.2.1.02,6]decane has a molecular weight of 334.53 g/mol, XLogP of 5.79, 5 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-ylbutoxy]-3-oxatricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 15091803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).