(1S,6S,8R,9R)-8-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one

C15H22O3 — CID 71533602

IUPAC(1S,6S,8R,9R)-8-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one
SMILESCC1=CC(=O)C[C@]2(C)C[C@@H](O)[C@H]3C[C@@]12OC3(C)C
InChIInChI=1S/C15H22O3/c1-9-5-10(16)6-14(4)8-12(17)11-7-15(9,14)18-13(11,2)3/h5,11-12,17H,6-8H2,1-4H3/t11-,12-,14-,15-/m1/s1
InChIKeyVSOIXBXUFYSVRL-QHSBEEBCSA-N
MW250.34 g/mol
LogP2.23
Rot. Bonds

About (1S,6S,8R,9R)-8-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one

(1S,6S,8R,9R)-8-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one (PubChem CID 71533602) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1S,6S,8R,9R)-8-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one.

Molecular Properties

Compound Name(1S,6S,8R,9R)-8-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one
PubChem CID71533602
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1S,6S,8R,9R)-8-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one
SMILESCC1=CC(=O)C[C@]2(C)C[C@@H](O)[C@H]3C[C@@]12OC3(C)C
InChIInChI=1S/C15H22O3/c1-9-5-10(16)6-14(4)8-12(17)11-7-15(9,14)18-13(11,2)3/h5,11-12,17H,6-8H2,1-4H3/t11-,12-,14-,15-/m1/s1
InChIKeyVSOIXBXUFYSVRL-QHSBEEBCSA-N
XLogP2.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,6S,8R,9R)-8-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6S,8R,9R)-8-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one?
The IUPAC name of (1S,6S,8R,9R)-8-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one (CID 71533602) is (1S,6S,8R,9R)-8-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one.
What is the SMILES notation for (1S,6S,8R,9R)-8-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one?
The canonical SMILES for (1S,6S,8R,9R)-8-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one is CC1=CC(=O)C[C@]2(C)C[C@@H](O)[C@H]3C[C@@]12OC3(C)C.
What is the InChIKey of (1S,6S,8R,9R)-8-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one?
The InChIKey is VSOIXBXUFYSVRL-QHSBEEBCSA-N. The full InChI is InChI=1S/C15H22O3/c1-9-5-10(16)6-14(4)8-12(17)11-7-15(9,14)18-13(11,2)3/h5,11-12,17H,6-8H2,1-4H3/t11-,12-,14-,15-/m1/s1.
What are the key properties of (1S,6S,8R,9R)-8-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one?
(1S,6S,8R,9R)-8-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one has a molecular weight of 250.34 g/mol, XLogP of 2.23, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,8R,9R)-8-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one is sourced from PubChem (CID 71533602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).