(1S,2R,7R,9R,12S)-1,2,5,12-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodec-5-ene

C15H24O — CID 21117948

IUPAC(1S,2R,7R,9R,12S)-1,2,5,12-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodec-5-ene
SMILESCC1=C[C@H]2O[C@@H]3CC[C@@](C)([C@@H]3C)[C@@]2(C)CC1
InChIInChI=1S/C15H24O/c1-10-5-7-15(4)13(9-10)16-12-6-8-14(15,3)11(12)2/h9,11-13H,5-8H2,1-4H3/t11-,12-,13-,14+,15+/m1/s1
InChIKeyFXELQRCNOUMUMW-ZSAUSMIDSA-N
MW220.36 g/mol
LogP3.94
Rot. Bonds

About (1S,2R,7R,9R,12S)-1,2,5,12-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodec-5-ene

(1S,2R,7R,9R,12S)-1,2,5,12-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodec-5-ene (PubChem CID 21117948) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is (1S,2R,7R,9R,12S)-1,2,5,12-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodec-5-ene.

Molecular Properties

Compound Name(1S,2R,7R,9R,12S)-1,2,5,12-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodec-5-ene
PubChem CID21117948
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name(1S,2R,7R,9R,12S)-1,2,5,12-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodec-5-ene
SMILESCC1=C[C@H]2O[C@@H]3CC[C@@](C)([C@@H]3C)[C@@]2(C)CC1
InChIInChI=1S/C15H24O/c1-10-5-7-15(4)13(9-10)16-12-6-8-14(15,3)11(12)2/h9,11-13H,5-8H2,1-4H3/t11-,12-,13-,14+,15+/m1/s1
InChIKeyFXELQRCNOUMUMW-ZSAUSMIDSA-N
XLogP3.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (1S,2R,7R,9R,12S)-1,2,5,12-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodec-5-ene?
The IUPAC name of (1S,2R,7R,9R,12S)-1,2,5,12-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodec-5-ene (CID 21117948) is (1S,2R,7R,9R,12S)-1,2,5,12-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodec-5-ene.
What is the SMILES notation for (1S,2R,7R,9R,12S)-1,2,5,12-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodec-5-ene?
The canonical SMILES for (1S,2R,7R,9R,12S)-1,2,5,12-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodec-5-ene is CC1=C[C@H]2O[C@@H]3CC[C@@](C)([C@@H]3C)[C@@]2(C)CC1.
What is the InChIKey of (1S,2R,7R,9R,12S)-1,2,5,12-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodec-5-ene?
The InChIKey is FXELQRCNOUMUMW-ZSAUSMIDSA-N. The full InChI is InChI=1S/C15H24O/c1-10-5-7-15(4)13(9-10)16-12-6-8-14(15,3)11(12)2/h9,11-13H,5-8H2,1-4H3/t11-,12-,13-,14+,15+/m1/s1.
What are the key properties of (1S,2R,7R,9R,12S)-1,2,5,12-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodec-5-ene?
(1S,2R,7R,9R,12S)-1,2,5,12-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodec-5-ene has a molecular weight of 220.36 g/mol, XLogP of 3.94, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7R,9R,12S)-1,2,5,12-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodec-5-ene is sourced from PubChem (CID 21117948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).