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

C18H26O2S — CID 15091797

IUPAC(1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1R)-1-thiophen-2-ylethoxy]-3-oxatricyclo[5.2.1.02,6]decane
SMILESC[C@@H](O[C@@H]1C[C@H]2[C@H]3CC[C@@](C)([C@H]2O1)C3(C)C)c1cccs1
InChIInChI=1S/C18H26O2S/c1-11(14-6-5-9-21-14)19-15-10-12-13-7-8-18(4,16(12)20-15)17(13,2)3/h5-6,9,11-13,15-16H,7-8,10H2,1-4H3/t11-,12+,13-,15+,16+,18+/m1/s1
InChIKeyLSYQDDGNMJYBPX-SMOIHFFVSA-N
MW306.47 g/mol
LogP5.01
Rot. Bonds3

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

(1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1R)-1-thiophen-2-ylethoxy]-3-oxatricyclo[5.2.1.02,6]decane (PubChem CID 15091797) has the molecular formula C18H26O2S and a molecular weight of 306.47 g/mol. Its IUPAC name is (1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1R)-1-thiophen-2-ylethoxy]-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-ylethoxy]-3-oxatricyclo[5.2.1.02,6]decane
PubChem CID15091797
Molecular FormulaC18H26O2S
Molecular Weight306.47 g/mol
Exact Mass306.17
IUPAC Name(1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1R)-1-thiophen-2-ylethoxy]-3-oxatricyclo[5.2.1.02,6]decane
SMILESC[C@@H](O[C@@H]1C[C@H]2[C@H]3CC[C@@](C)([C@H]2O1)C3(C)C)c1cccs1
InChIInChI=1S/C18H26O2S/c1-11(14-6-5-9-21-14)19-15-10-12-13-7-8-18(4,16(12)20-15)17(13,2)3/h5-6,9,11-13,15-16H,7-8,10H2,1-4H3/t11-,12+,13-,15+,16+,18+/m1/s1
InChIKeyLSYQDDGNMJYBPX-SMOIHFFVSA-N
XLogP5.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.47
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1R)-1-thiophen-2-ylethoxy]-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-ylethoxy]-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-ylethoxy]-3-oxatricyclo[5.2.1.02,6]decane (CID 15091797) is (1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1R)-1-thiophen-2-ylethoxy]-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-ylethoxy]-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-ylethoxy]-3-oxatricyclo[5.2.1.02,6]decane is C[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-ylethoxy]-3-oxatricyclo[5.2.1.02,6]decane?
The InChIKey is LSYQDDGNMJYBPX-SMOIHFFVSA-N. The full InChI is InChI=1S/C18H26O2S/c1-11(14-6-5-9-21-14)19-15-10-12-13-7-8-18(4,16(12)20-15)17(13,2)3/h5-6,9,11-13,15-16H,7-8,10H2,1-4H3/t11-,12+,13-,15+,16+,18+/m1/s1.
What are the key properties of (1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1R)-1-thiophen-2-ylethoxy]-3-oxatricyclo[5.2.1.02,6]decane?
(1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1R)-1-thiophen-2-ylethoxy]-3-oxatricyclo[5.2.1.02,6]decane has a molecular weight of 306.47 g/mol, XLogP of 5.01, 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-thiophen-2-ylethoxy]-3-oxatricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 15091797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).