4-Butyl-alpha-agarofuran
(1R,6S,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene
Molecular Identity
4-Butyl-alpha-agarofuran
(1R,6S,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene
PubChem CID: 11300005
2D Structure
Properties
C18H30O
Molecular Formula
262.40
Molecular Weight
g/mol
262.2297
Exact Mass
Da
4.6
XLogP
Drug-like (Lipinski: < 5)
9.2
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
1
H-Bond Acceptors
394
Complexity
SMILES
Canonical SMILES
SMILES: CCCCC1=CCCC2(C13CC(CC2)C(O3)(C)C)CIsomeric SMILES
SMILES: CCCCC1=CCC[C@@]2([C@]13C[C@@H](CC2)C(O3)(C)C)CSynonyms(11)
4-Butyl-alpha-agarofuran272126-07-5Buagafuran(1R,6S,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene(3R,5aS,9aR)-9-Butyl-3,4,5,5a,6,7-hexahydro-2,2,5a-trimethyl-2H-3,9a-methano-1-benzoxepinorb1982163SCHEMBL3251785DA-60337HY-19496CS-0015596T75257
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to 4-Butyl-alpha-agarofuran
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