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

C18H28O3 — CID 102341577

IUPAC(1R,6R,8S,9S)-2-butyl-8-hydroxy-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one
SMILESCCCCC1=CC(=O)C[C@@]2(C)C[C@H](O)[C@@H]3C[C@]12OC3(C)C
InChIInChI=1S/C18H28O3/c1-5-6-7-12-8-13(19)9-17(4)11-15(20)14-10-18(12,17)21-16(14,2)3/h8,14-15,20H,5-7,9-11H2,1-4H3/t14-,15-,17-,18-/m0/s1
InChIKeyAXXNOPVISMEZLY-LAQRGFTBSA-N
MW292.42 g/mol
LogP3.40
Rot. Bonds3

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

(1R,6R,8S,9S)-2-butyl-8-hydroxy-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one (PubChem CID 102341577) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is (1R,6R,8S,9S)-2-butyl-8-hydroxy-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one.

Molecular Properties

Compound Name(1R,6R,8S,9S)-2-butyl-8-hydroxy-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one
PubChem CID102341577
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name(1R,6R,8S,9S)-2-butyl-8-hydroxy-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one
SMILESCCCCC1=CC(=O)C[C@@]2(C)C[C@H](O)[C@@H]3C[C@]12OC3(C)C
InChIInChI=1S/C18H28O3/c1-5-6-7-12-8-13(19)9-17(4)11-15(20)14-10-18(12,17)21-16(14,2)3/h8,14-15,20H,5-7,9-11H2,1-4H3/t14-,15-,17-,18-/m0/s1
InChIKeyAXXNOPVISMEZLY-LAQRGFTBSA-N
XLogP3.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,6R,8S,9S)-2-butyl-8-hydroxy-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one?
The IUPAC name of (1R,6R,8S,9S)-2-butyl-8-hydroxy-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one (CID 102341577) is (1R,6R,8S,9S)-2-butyl-8-hydroxy-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one.
What is the SMILES notation for (1R,6R,8S,9S)-2-butyl-8-hydroxy-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one?
The canonical SMILES for (1R,6R,8S,9S)-2-butyl-8-hydroxy-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one is CCCCC1=CC(=O)C[C@@]2(C)C[C@H](O)[C@@H]3C[C@]12OC3(C)C.
What is the InChIKey of (1R,6R,8S,9S)-2-butyl-8-hydroxy-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one?
The InChIKey is AXXNOPVISMEZLY-LAQRGFTBSA-N. The full InChI is InChI=1S/C18H28O3/c1-5-6-7-12-8-13(19)9-17(4)11-15(20)14-10-18(12,17)21-16(14,2)3/h8,14-15,20H,5-7,9-11H2,1-4H3/t14-,15-,17-,18-/m0/s1.
What are the key properties of (1R,6R,8S,9S)-2-butyl-8-hydroxy-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one?
(1R,6R,8S,9S)-2-butyl-8-hydroxy-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one has a molecular weight of 292.42 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,8S,9S)-2-butyl-8-hydroxy-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one is sourced from PubChem (CID 102341577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).