(1R,3R,6S,9S)-3-[(2R)-2-isocyanopropyl]-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-ene;(1R,3R,6S,9S)-3-(2-isocyanopropyl)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-ene;hydroiodide

C32H47IN2O4 — CID 160784678

IUPAC(1R,3R,6S,9S)-3-[(2R)-2-isocyanopropyl]-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-ene;(1R,3R,6S,9S)-3-(2-isocyanopropyl)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-ene;hydroiodide
SMILESI.[C-]#[N+]C(C)C[C@H]1CC[C@@H]2OC3C[C@]2(C=C(C)[C@@H]3C)O1.[C-]#[N+][C@H](C)C[C@H]1CC[C@@H]2OC3C[C@]2(C=C(C)[C@@H]3C)O1
InChIInChI=1S/2C16H23NO2.HI/c2*1-10-8-16-9-14(12(10)3)18-15(16)6-5-13(19-16)7-11(2)17-4;/h2*8,11-15H,5-7,9H2,1-3H3;1H/t11?,12-,13+,14?,15-,16-;11-,12+,13-,14?,15+,16+;/m01./s1
InChIKeyWQDJMOLWADTJRD-YCQGTFRVSA-N
MW650.64 g/mol
LogP7.33
Rot. Bonds4

About (1R,3R,6S,9S)-3-[(2R)-2-isocyanopropyl]-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-ene;(1R,3R,6S,9S)-3-(2-isocyanopropyl)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-ene;hydroiodide

(1R,3R,6S,9S)-3-[(2R)-2-isocyanopropyl]-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-ene;(1R,3R,6S,9S)-3-(2-isocyanopropyl)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-ene;hydroiodide (PubChem CID 160784678) has the molecular formula C32H47IN2O4 and a molecular weight of 650.64 g/mol. Its IUPAC name is (1R,3R,6S,9S)-3-[(2R)-2-isocyanopropyl]-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-ene;(1R,3R,6S,9S)-3-(2-isocyanopropyl)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-ene;hydroiodide.

Molecular Properties

Compound Name(1R,3R,6S,9S)-3-[(2R)-2-isocyanopropyl]-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-ene;(1R,3R,6S,9S)-3-(2-isocyanopropyl)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-ene;hydroiodide
PubChem CID160784678
Molecular FormulaC32H47IN2O4
Molecular Weight650.64 g/mol
Exact Mass650.26
IUPAC Name(1R,3R,6S,9S)-3-[(2R)-2-isocyanopropyl]-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-ene;(1R,3R,6S,9S)-3-(2-isocyanopropyl)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-ene;hydroiodide
SMILESI.[C-]#[N+]C(C)C[C@H]1CC[C@@H]2OC3C[C@]2(C=C(C)[C@@H]3C)O1.[C-]#[N+][C@H](C)C[C@H]1CC[C@@H]2OC3C[C@]2(C=C(C)[C@@H]3C)O1
InChIInChI=1S/2C16H23NO2.HI/c2*1-10-8-16-9-14(12(10)3)18-15(16)6-5-13(19-16)7-11(2)17-4;/h2*8,11-15H,5-7,9H2,1-3H3;1H/t11?,12-,13+,14?,15-,16-;11-,12+,13-,14?,15+,16+;/m01./s1
InChIKeyWQDJMOLWADTJRD-YCQGTFRVSA-N
XLogP7.33
TPSA45.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.64
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3R,6S,9S)-3-[(2R)-2-isocyanopropyl]-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-ene;(1R,3R,6S,9S)-3-(2-isocyanopropyl)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-ene;hydroiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,6S,9S)-3-[(2R)-2-isocyanopropyl]-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-ene;(1R,3R,6S,9S)-3-(2-isocyanopropyl)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-ene;hydroiodide?
The IUPAC name of (1R,3R,6S,9S)-3-[(2R)-2-isocyanopropyl]-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-ene;(1R,3R,6S,9S)-3-(2-isocyanopropyl)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-ene;hydroiodide (CID 160784678) is (1R,3R,6S,9S)-3-[(2R)-2-isocyanopropyl]-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-ene;(1R,3R,6S,9S)-3-(2-isocyanopropyl)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-ene;hydroiodide.
What is the SMILES notation for (1R,3R,6S,9S)-3-[(2R)-2-isocyanopropyl]-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-ene;(1R,3R,6S,9S)-3-(2-isocyanopropyl)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-ene;hydroiodide?
The canonical SMILES for (1R,3R,6S,9S)-3-[(2R)-2-isocyanopropyl]-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-ene;(1R,3R,6S,9S)-3-(2-isocyanopropyl)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-ene;hydroiodide is I.[C-]#[N+]C(C)C[C@H]1CC[C@@H]2OC3C[C@]2(C=C(C)[C@@H]3C)O1.[C-]#[N+][C@H](C)C[C@H]1CC[C@@H]2OC3C[C@]2(C=C(C)[C@@H]3C)O1.
What is the InChIKey of (1R,3R,6S,9S)-3-[(2R)-2-isocyanopropyl]-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-ene;(1R,3R,6S,9S)-3-(2-isocyanopropyl)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-ene;hydroiodide?
The InChIKey is WQDJMOLWADTJRD-YCQGTFRVSA-N. The full InChI is InChI=1S/2C16H23NO2.HI/c2*1-10-8-16-9-14(12(10)3)18-15(16)6-5-13(19-16)7-11(2)17-4;/h2*8,11-15H,5-7,9H2,1-3H3;1H/t11?,12-,13+,14?,15-,16-;11-,12+,13-,14?,15+,16+;/m01./s1.
What are the key properties of (1R,3R,6S,9S)-3-[(2R)-2-isocyanopropyl]-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-ene;(1R,3R,6S,9S)-3-(2-isocyanopropyl)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-ene;hydroiodide?
(1R,3R,6S,9S)-3-[(2R)-2-isocyanopropyl]-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-ene;(1R,3R,6S,9S)-3-(2-isocyanopropyl)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-ene;hydroiodide has a molecular weight of 650.64 g/mol, XLogP of 7.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6S,9S)-3-[(2R)-2-isocyanopropyl]-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-ene;(1R,3R,6S,9S)-3-(2-isocyanopropyl)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-ene;hydroiodide is sourced from PubChem (CID 160784678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).