(1R,4R,8S,11S)-4-methoxy-1,10-dimethyl-3-oxatricyclo[6.3.1.04,11]dodec-9-en-5-one

C14H20O3 — CID 10933487

IUPAC(1R,4R,8S,11S)-4-methoxy-1,10-dimethyl-3-oxatricyclo[6.3.1.04,11]dodec-9-en-5-one
SMILESCO[C@@]12OC[C@]3(C)C[C@@H](C=C(C)[C@@H]31)CCC2=O
InChIInChI=1S/C14H20O3/c1-9-6-10-4-5-11(15)14(16-3)12(9)13(2,7-10)8-17-14/h6,10,12H,4-5,7-8H2,1-3H3/t10-,12+,13+,14+/m1/s1
InChIKeyHGJZPYGRFOBVHN-SAXRGWBVSA-N
MW236.31 g/mol
LogP2.31
Rot. Bonds1

About (1R,4R,8S,11S)-4-methoxy-1,10-dimethyl-3-oxatricyclo[6.3.1.04,11]dodec-9-en-5-one

(1R,4R,8S,11S)-4-methoxy-1,10-dimethyl-3-oxatricyclo[6.3.1.04,11]dodec-9-en-5-one (PubChem CID 10933487) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (1R,4R,8S,11S)-4-methoxy-1,10-dimethyl-3-oxatricyclo[6.3.1.04,11]dodec-9-en-5-one.

Molecular Properties

Compound Name(1R,4R,8S,11S)-4-methoxy-1,10-dimethyl-3-oxatricyclo[6.3.1.04,11]dodec-9-en-5-one
PubChem CID10933487
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(1R,4R,8S,11S)-4-methoxy-1,10-dimethyl-3-oxatricyclo[6.3.1.04,11]dodec-9-en-5-one
SMILESCO[C@@]12OC[C@]3(C)C[C@@H](C=C(C)[C@@H]31)CCC2=O
InChIInChI=1S/C14H20O3/c1-9-6-10-4-5-11(15)14(16-3)12(9)13(2,7-10)8-17-14/h6,10,12H,4-5,7-8H2,1-3H3/t10-,12+,13+,14+/m1/s1
InChIKeyHGJZPYGRFOBVHN-SAXRGWBVSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,4R,8S,11S)-4-methoxy-1,10-dimethyl-3-oxatricyclo[6.3.1.04,11]dodec-9-en-5-one?
The IUPAC name of (1R,4R,8S,11S)-4-methoxy-1,10-dimethyl-3-oxatricyclo[6.3.1.04,11]dodec-9-en-5-one (CID 10933487) is (1R,4R,8S,11S)-4-methoxy-1,10-dimethyl-3-oxatricyclo[6.3.1.04,11]dodec-9-en-5-one.
What is the SMILES notation for (1R,4R,8S,11S)-4-methoxy-1,10-dimethyl-3-oxatricyclo[6.3.1.04,11]dodec-9-en-5-one?
The canonical SMILES for (1R,4R,8S,11S)-4-methoxy-1,10-dimethyl-3-oxatricyclo[6.3.1.04,11]dodec-9-en-5-one is CO[C@@]12OC[C@]3(C)C[C@@H](C=C(C)[C@@H]31)CCC2=O.
What is the InChIKey of (1R,4R,8S,11S)-4-methoxy-1,10-dimethyl-3-oxatricyclo[6.3.1.04,11]dodec-9-en-5-one?
The InChIKey is HGJZPYGRFOBVHN-SAXRGWBVSA-N. The full InChI is InChI=1S/C14H20O3/c1-9-6-10-4-5-11(15)14(16-3)12(9)13(2,7-10)8-17-14/h6,10,12H,4-5,7-8H2,1-3H3/t10-,12+,13+,14+/m1/s1.
What are the key properties of (1R,4R,8S,11S)-4-methoxy-1,10-dimethyl-3-oxatricyclo[6.3.1.04,11]dodec-9-en-5-one?
(1R,4R,8S,11S)-4-methoxy-1,10-dimethyl-3-oxatricyclo[6.3.1.04,11]dodec-9-en-5-one has a molecular weight of 236.31 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,8S,11S)-4-methoxy-1,10-dimethyl-3-oxatricyclo[6.3.1.04,11]dodec-9-en-5-one is sourced from PubChem (CID 10933487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).