[(1R,3R,8R,9R)-3-[(2R)-2-cyanopropyl]-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-en-9-yl] acetate

C16H21NO4 — CID 89489140

IUPAC[(1R,3R,8R,9R)-3-[(2R)-2-cyanopropyl]-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-en-9-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@]23C[C@H]1OC2CC[C@H](CC(C)C#N)O3
InChIInChI=1S/C16H21NO4/c1-10(9-17)7-12-3-4-15-16(21-12)6-5-13(19-11(2)18)14(8-16)20-15/h5-6,10,12-15H,3-4,7-8H2,1-2H3/t10?,12-,13-,14-,15?,16+/m1/s1
InChIKeyQQYKVZMDTOJFRJ-UUVRVEPNSA-N
MW291.35 g/mol
LogP2.11
Rot. Bonds3

About [(1R,3R,8R,9R)-3-[(2R)-2-cyanopropyl]-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-en-9-yl] acetate

[(1R,3R,8R,9R)-3-[(2R)-2-cyanopropyl]-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-en-9-yl] acetate (PubChem CID 89489140) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is [(1R,3R,8R,9R)-3-[(2R)-2-cyanopropyl]-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-en-9-yl] acetate.

Molecular Properties

Compound Name[(1R,3R,8R,9R)-3-[(2R)-2-cyanopropyl]-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-en-9-yl] acetate
PubChem CID89489140
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name[(1R,3R,8R,9R)-3-[(2R)-2-cyanopropyl]-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-en-9-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@]23C[C@H]1OC2CC[C@H](CC(C)C#N)O3
InChIInChI=1S/C16H21NO4/c1-10(9-17)7-12-3-4-15-16(21-12)6-5-13(19-11(2)18)14(8-16)20-15/h5-6,10,12-15H,3-4,7-8H2,1-2H3/t10?,12-,13-,14-,15?,16+/m1/s1
InChIKeyQQYKVZMDTOJFRJ-UUVRVEPNSA-N
XLogP2.11
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,8R,9R)-3-[(2R)-2-cyanopropyl]-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-en-9-yl] acetate?
The IUPAC name of [(1R,3R,8R,9R)-3-[(2R)-2-cyanopropyl]-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-en-9-yl] acetate (CID 89489140) is [(1R,3R,8R,9R)-3-[(2R)-2-cyanopropyl]-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-en-9-yl] acetate.
What is the SMILES notation for [(1R,3R,8R,9R)-3-[(2R)-2-cyanopropyl]-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-en-9-yl] acetate?
The canonical SMILES for [(1R,3R,8R,9R)-3-[(2R)-2-cyanopropyl]-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-en-9-yl] acetate is CC(=O)O[C@@H]1C=C[C@]23C[C@H]1OC2CC[C@H](CC(C)C#N)O3.
What is the InChIKey of [(1R,3R,8R,9R)-3-[(2R)-2-cyanopropyl]-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-en-9-yl] acetate?
The InChIKey is QQYKVZMDTOJFRJ-UUVRVEPNSA-N. The full InChI is InChI=1S/C16H21NO4/c1-10(9-17)7-12-3-4-15-16(21-12)6-5-13(19-11(2)18)14(8-16)20-15/h5-6,10,12-15H,3-4,7-8H2,1-2H3/t10?,12-,13-,14-,15?,16+/m1/s1.
What are the key properties of [(1R,3R,8R,9R)-3-[(2R)-2-cyanopropyl]-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-en-9-yl] acetate?
[(1R,3R,8R,9R)-3-[(2R)-2-cyanopropyl]-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-en-9-yl] acetate has a molecular weight of 291.35 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,8R,9R)-3-[(2R)-2-cyanopropyl]-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-en-9-yl] acetate is sourced from PubChem (CID 89489140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).