[(4aR,5R,6R,7R)-7-ethoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] thiophene-2-carboxylate

C22H24O5S — CID 70239807

IUPAC[(4aR,5R,6R,7R)-7-ethoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] thiophene-2-carboxylate
SMILESCCO[C@@H]1C=C2C=C3OC(=O)C(C)=C3C[C@]2(C)[C@@H](C)[C@H]1OC(=O)c1cccs1
InChIInChI=1S/C22H24O5S/c1-5-25-17-10-14-9-16-15(12(2)20(23)26-16)11-22(14,4)13(3)19(17)27-21(24)18-7-6-8-28-18/h6-10,13,17,19H,5,11H2,1-4H3/t13-,17+,19+,22+/m0/s1
InChIKeyOEJXOHCIJGICOJ-DJYWDEKISA-N
MW400.50 g/mol
LogP4.42
Rot. Bonds4

About [(4aR,5R,6R,7R)-7-ethoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] thiophene-2-carboxylate

[(4aR,5R,6R,7R)-7-ethoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] thiophene-2-carboxylate (PubChem CID 70239807) has the molecular formula C22H24O5S and a molecular weight of 400.50 g/mol. Its IUPAC name is [(4aR,5R,6R,7R)-7-ethoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[(4aR,5R,6R,7R)-7-ethoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] thiophene-2-carboxylate
PubChem CID70239807
Molecular FormulaC22H24O5S
Molecular Weight400.50 g/mol
Exact Mass400.13
IUPAC Name[(4aR,5R,6R,7R)-7-ethoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] thiophene-2-carboxylate
SMILESCCO[C@@H]1C=C2C=C3OC(=O)C(C)=C3C[C@]2(C)[C@@H](C)[C@H]1OC(=O)c1cccs1
InChIInChI=1S/C22H24O5S/c1-5-25-17-10-14-9-16-15(12(2)20(23)26-16)11-22(14,4)13(3)19(17)27-21(24)18-7-6-8-28-18/h6-10,13,17,19H,5,11H2,1-4H3/t13-,17+,19+,22+/m0/s1
InChIKeyOEJXOHCIJGICOJ-DJYWDEKISA-N
XLogP4.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(4aR,5R,6R,7R)-7-ethoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,5R,6R,7R)-7-ethoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] thiophene-2-carboxylate?
The IUPAC name of [(4aR,5R,6R,7R)-7-ethoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] thiophene-2-carboxylate (CID 70239807) is [(4aR,5R,6R,7R)-7-ethoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] thiophene-2-carboxylate.
What is the SMILES notation for [(4aR,5R,6R,7R)-7-ethoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] thiophene-2-carboxylate?
The canonical SMILES for [(4aR,5R,6R,7R)-7-ethoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] thiophene-2-carboxylate is CCO[C@@H]1C=C2C=C3OC(=O)C(C)=C3C[C@]2(C)[C@@H](C)[C@H]1OC(=O)c1cccs1.
What is the InChIKey of [(4aR,5R,6R,7R)-7-ethoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] thiophene-2-carboxylate?
The InChIKey is OEJXOHCIJGICOJ-DJYWDEKISA-N. The full InChI is InChI=1S/C22H24O5S/c1-5-25-17-10-14-9-16-15(12(2)20(23)26-16)11-22(14,4)13(3)19(17)27-21(24)18-7-6-8-28-18/h6-10,13,17,19H,5,11H2,1-4H3/t13-,17+,19+,22+/m0/s1.
What are the key properties of [(4aR,5R,6R,7R)-7-ethoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] thiophene-2-carboxylate?
[(4aR,5R,6R,7R)-7-ethoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] thiophene-2-carboxylate has a molecular weight of 400.50 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,5R,6R,7R)-7-ethoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] thiophene-2-carboxylate is sourced from PubChem (CID 70239807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).