(1S,5R,6R,9S,12R)-12-[(2R)-hexan-2-yl]-1,5-dimethyl-11-oxatricyclo[7.2.1.02,6]dodec-7-en-10-one

C19H30O2 — CID 156581283

IUPAC(1S,5R,6R,9S,12R)-12-[(2R)-hexan-2-yl]-1,5-dimethyl-11-oxatricyclo[7.2.1.02,6]dodec-7-en-10-one
SMILESCCCC[C@@H](C)[C@@H]1[C@@H]2C=C[C@@H]3C(CC[C@H]3C)[C@]1(C)OC2=O
InChIInChI=1S/C19H30O2/c1-5-6-7-13(3)17-15-10-9-14-12(2)8-11-16(14)19(17,4)21-18(15)20/h9-10,12-17H,5-8,11H2,1-4H3/t12-,13-,14+,15+,16?,17-,19+/m1/s1
InChIKeyAAIRYAMDKLMESQ-PIGIOJKNSA-N
MW290.45 g/mol
LogP4.59
Rot. Bonds4

About (1S,5R,6R,9S,12R)-12-[(2R)-hexan-2-yl]-1,5-dimethyl-11-oxatricyclo[7.2.1.02,6]dodec-7-en-10-one

(1S,5R,6R,9S,12R)-12-[(2R)-hexan-2-yl]-1,5-dimethyl-11-oxatricyclo[7.2.1.02,6]dodec-7-en-10-one (PubChem CID 156581283) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is (1S,5R,6R,9S,12R)-12-[(2R)-hexan-2-yl]-1,5-dimethyl-11-oxatricyclo[7.2.1.02,6]dodec-7-en-10-one.

Molecular Properties

Compound Name(1S,5R,6R,9S,12R)-12-[(2R)-hexan-2-yl]-1,5-dimethyl-11-oxatricyclo[7.2.1.02,6]dodec-7-en-10-one
PubChem CID156581283
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name(1S,5R,6R,9S,12R)-12-[(2R)-hexan-2-yl]-1,5-dimethyl-11-oxatricyclo[7.2.1.02,6]dodec-7-en-10-one
SMILESCCCC[C@@H](C)[C@@H]1[C@@H]2C=C[C@@H]3C(CC[C@H]3C)[C@]1(C)OC2=O
InChIInChI=1S/C19H30O2/c1-5-6-7-13(3)17-15-10-9-14-12(2)8-11-16(14)19(17,4)21-18(15)20/h9-10,12-17H,5-8,11H2,1-4H3/t12-,13-,14+,15+,16?,17-,19+/m1/s1
InChIKeyAAIRYAMDKLMESQ-PIGIOJKNSA-N
XLogP4.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,5R,6R,9S,12R)-12-[(2R)-hexan-2-yl]-1,5-dimethyl-11-oxatricyclo[7.2.1.02,6]dodec-7-en-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R,9S,12R)-12-[(2R)-hexan-2-yl]-1,5-dimethyl-11-oxatricyclo[7.2.1.02,6]dodec-7-en-10-one?
The IUPAC name of (1S,5R,6R,9S,12R)-12-[(2R)-hexan-2-yl]-1,5-dimethyl-11-oxatricyclo[7.2.1.02,6]dodec-7-en-10-one (CID 156581283) is (1S,5R,6R,9S,12R)-12-[(2R)-hexan-2-yl]-1,5-dimethyl-11-oxatricyclo[7.2.1.02,6]dodec-7-en-10-one.
What is the SMILES notation for (1S,5R,6R,9S,12R)-12-[(2R)-hexan-2-yl]-1,5-dimethyl-11-oxatricyclo[7.2.1.02,6]dodec-7-en-10-one?
The canonical SMILES for (1S,5R,6R,9S,12R)-12-[(2R)-hexan-2-yl]-1,5-dimethyl-11-oxatricyclo[7.2.1.02,6]dodec-7-en-10-one is CCCC[C@@H](C)[C@@H]1[C@@H]2C=C[C@@H]3C(CC[C@H]3C)[C@]1(C)OC2=O.
What is the InChIKey of (1S,5R,6R,9S,12R)-12-[(2R)-hexan-2-yl]-1,5-dimethyl-11-oxatricyclo[7.2.1.02,6]dodec-7-en-10-one?
The InChIKey is AAIRYAMDKLMESQ-PIGIOJKNSA-N. The full InChI is InChI=1S/C19H30O2/c1-5-6-7-13(3)17-15-10-9-14-12(2)8-11-16(14)19(17,4)21-18(15)20/h9-10,12-17H,5-8,11H2,1-4H3/t12-,13-,14+,15+,16?,17-,19+/m1/s1.
What are the key properties of (1S,5R,6R,9S,12R)-12-[(2R)-hexan-2-yl]-1,5-dimethyl-11-oxatricyclo[7.2.1.02,6]dodec-7-en-10-one?
(1S,5R,6R,9S,12R)-12-[(2R)-hexan-2-yl]-1,5-dimethyl-11-oxatricyclo[7.2.1.02,6]dodec-7-en-10-one has a molecular weight of 290.45 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R,9S,12R)-12-[(2R)-hexan-2-yl]-1,5-dimethyl-11-oxatricyclo[7.2.1.02,6]dodec-7-en-10-one is sourced from PubChem (CID 156581283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).