(1R,6S,8R,9S,11S)-2,6-dimethyl-12-oxatricyclo[6.3.1.01,6]dodec-2-ene-9,11-diol

C13H20O3 — CID 10421184

IUPAC(1R,6S,8R,9S,11S)-2,6-dimethyl-12-oxatricyclo[6.3.1.01,6]dodec-2-ene-9,11-diol
SMILESCC1=CCC[C@@]2(C)C[C@H]3O[C@@]12[C@@H](O)C[C@@H]3O
InChIInChI=1S/C13H20O3/c1-8-4-3-5-12(2)7-10-9(14)6-11(15)13(8,12)16-10/h4,9-11,14-15H,3,5-7H2,1-2H3/t9-,10+,11-,12-,13+/m0/s1
InChIKeyDGBKUYUKIJRIJS-FPYNETTCSA-N
MW224.30 g/mol
LogP1.39
Rot. Bonds

About (1R,6S,8R,9S,11S)-2,6-dimethyl-12-oxatricyclo[6.3.1.01,6]dodec-2-ene-9,11-diol

(1R,6S,8R,9S,11S)-2,6-dimethyl-12-oxatricyclo[6.3.1.01,6]dodec-2-ene-9,11-diol (PubChem CID 10421184) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (1R,6S,8R,9S,11S)-2,6-dimethyl-12-oxatricyclo[6.3.1.01,6]dodec-2-ene-9,11-diol.

Molecular Properties

Compound Name(1R,6S,8R,9S,11S)-2,6-dimethyl-12-oxatricyclo[6.3.1.01,6]dodec-2-ene-9,11-diol
PubChem CID10421184
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(1R,6S,8R,9S,11S)-2,6-dimethyl-12-oxatricyclo[6.3.1.01,6]dodec-2-ene-9,11-diol
SMILESCC1=CCC[C@@]2(C)C[C@H]3O[C@@]12[C@@H](O)C[C@@H]3O
InChIInChI=1S/C13H20O3/c1-8-4-3-5-12(2)7-10-9(14)6-11(15)13(8,12)16-10/h4,9-11,14-15H,3,5-7H2,1-2H3/t9-,10+,11-,12-,13+/m0/s1
InChIKeyDGBKUYUKIJRIJS-FPYNETTCSA-N
XLogP1.39
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.39
H-Bond Donors ≤ 52
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,6S,8R,9S,11S)-2,6-dimethyl-12-oxatricyclo[6.3.1.01,6]dodec-2-ene-9,11-diol?
The IUPAC name of (1R,6S,8R,9S,11S)-2,6-dimethyl-12-oxatricyclo[6.3.1.01,6]dodec-2-ene-9,11-diol (CID 10421184) is (1R,6S,8R,9S,11S)-2,6-dimethyl-12-oxatricyclo[6.3.1.01,6]dodec-2-ene-9,11-diol.
What is the SMILES notation for (1R,6S,8R,9S,11S)-2,6-dimethyl-12-oxatricyclo[6.3.1.01,6]dodec-2-ene-9,11-diol?
The canonical SMILES for (1R,6S,8R,9S,11S)-2,6-dimethyl-12-oxatricyclo[6.3.1.01,6]dodec-2-ene-9,11-diol is CC1=CCC[C@@]2(C)C[C@H]3O[C@@]12[C@@H](O)C[C@@H]3O.
What is the InChIKey of (1R,6S,8R,9S,11S)-2,6-dimethyl-12-oxatricyclo[6.3.1.01,6]dodec-2-ene-9,11-diol?
The InChIKey is DGBKUYUKIJRIJS-FPYNETTCSA-N. The full InChI is InChI=1S/C13H20O3/c1-8-4-3-5-12(2)7-10-9(14)6-11(15)13(8,12)16-10/h4,9-11,14-15H,3,5-7H2,1-2H3/t9-,10+,11-,12-,13+/m0/s1.
What are the key properties of (1R,6S,8R,9S,11S)-2,6-dimethyl-12-oxatricyclo[6.3.1.01,6]dodec-2-ene-9,11-diol?
(1R,6S,8R,9S,11S)-2,6-dimethyl-12-oxatricyclo[6.3.1.01,6]dodec-2-ene-9,11-diol has a molecular weight of 224.30 g/mol, XLogP of 1.39, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,8R,9S,11S)-2,6-dimethyl-12-oxatricyclo[6.3.1.01,6]dodec-2-ene-9,11-diol is sourced from PubChem (CID 10421184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).