(3S,3aS,8aR,9aS)-4-[(E)-2-[(2S,6S)-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3a,5,6,7,8,8a,9,9a-octahydro-3H-benzo[f][2]benzofuran-1-one

C22H33NO2 — CID 15907831

IUPAC(3S,3aS,8aR,9aS)-4-[(E)-2-[(2S,6S)-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3a,5,6,7,8,8a,9,9a-octahydro-3H-benzo[f][2]benzofuran-1-one
SMILESC[C@@H]1OC(=O)[C@H]2C[C@H]3CCCCC3=C(/C=C/[C@@H]3CCC[C@H](C)N3C)[C@@H]12
InChIInChI=1S/C22H33NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-17,20-21H,4-10,13H2,1-3H3/b12-11+/t14-,15-,16+,17-,20-,21+/m0/s1
InChIKeyZVAPYTXSWKBEEB-QSBOTIRNSA-N
MW343.51 g/mol
LogP4.48
Rot. Bonds2

About (3S,3aS,8aR,9aS)-4-[(E)-2-[(2S,6S)-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3a,5,6,7,8,8a,9,9a-octahydro-3H-benzo[f][2]benzofuran-1-one

(3S,3aS,8aR,9aS)-4-[(E)-2-[(2S,6S)-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3a,5,6,7,8,8a,9,9a-octahydro-3H-benzo[f][2]benzofuran-1-one (PubChem CID 15907831) has the molecular formula C22H33NO2 and a molecular weight of 343.51 g/mol. Its IUPAC name is (3S,3aS,8aR,9aS)-4-[(E)-2-[(2S,6S)-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3a,5,6,7,8,8a,9,9a-octahydro-3H-benzo[f][2]benzofuran-1-one.

Molecular Properties

Compound Name(3S,3aS,8aR,9aS)-4-[(E)-2-[(2S,6S)-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3a,5,6,7,8,8a,9,9a-octahydro-3H-benzo[f][2]benzofuran-1-one
PubChem CID15907831
Molecular FormulaC22H33NO2
Molecular Weight343.51 g/mol
Exact Mass343.25
IUPAC Name(3S,3aS,8aR,9aS)-4-[(E)-2-[(2S,6S)-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3a,5,6,7,8,8a,9,9a-octahydro-3H-benzo[f][2]benzofuran-1-one
SMILESC[C@@H]1OC(=O)[C@H]2C[C@H]3CCCCC3=C(/C=C/[C@@H]3CCC[C@H](C)N3C)[C@@H]12
InChIInChI=1S/C22H33NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-17,20-21H,4-10,13H2,1-3H3/b12-11+/t14-,15-,16+,17-,20-,21+/m0/s1
InChIKeyZVAPYTXSWKBEEB-QSBOTIRNSA-N
XLogP4.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,3aS,8aR,9aS)-4-[(E)-2-[(2S,6S)-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3a,5,6,7,8,8a,9,9a-octahydro-3H-benzo[f][2]benzofuran-1-one with MolForge

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Related Compounds

Himbacine
CID 6436265
(3S,3aR,4S,4aR,8aR,9aS)-4-[(E)-2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 9968046
(3S,3aR,4R,4aS,8aR,9aS)-4-[(E)-2-[(2S,6R)-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 5281825
(3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-[(2S,6R)-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 12310489
Himbafcine
CID 5351501
3-Demethylhimbacine
CID 9818955
(3S,3aS,4R,4aS,8aS,9aR)-4-[(E)-2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 10360219
(3S,3aS,4Z,4aS,8aR,9aS)-4-[2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethylidene]-3-methyl-3,3a,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-1-one
CID 10759971
(3S,3aR,4S,4aR,8aR,9aS)-4-[(Z)-2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 44299564
(3S,3aS,4R,4aS,8aS,9aR)-4-[(Z)-2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 44299589
(3S,3aR,4R,4aS,8aR,9aS)-4-[(Z)-2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 44299616
(3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 44329347

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,8aR,9aS)-4-[(E)-2-[(2S,6S)-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3a,5,6,7,8,8a,9,9a-octahydro-3H-benzo[f][2]benzofuran-1-one?
The IUPAC name of (3S,3aS,8aR,9aS)-4-[(E)-2-[(2S,6S)-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3a,5,6,7,8,8a,9,9a-octahydro-3H-benzo[f][2]benzofuran-1-one (CID 15907831) is (3S,3aS,8aR,9aS)-4-[(E)-2-[(2S,6S)-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3a,5,6,7,8,8a,9,9a-octahydro-3H-benzo[f][2]benzofuran-1-one.
What is the SMILES notation for (3S,3aS,8aR,9aS)-4-[(E)-2-[(2S,6S)-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3a,5,6,7,8,8a,9,9a-octahydro-3H-benzo[f][2]benzofuran-1-one?
The canonical SMILES for (3S,3aS,8aR,9aS)-4-[(E)-2-[(2S,6S)-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3a,5,6,7,8,8a,9,9a-octahydro-3H-benzo[f][2]benzofuran-1-one is C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCCC3=C(/C=C/[C@@H]3CCC[C@H](C)N3C)[C@@H]12.
What is the InChIKey of (3S,3aS,8aR,9aS)-4-[(E)-2-[(2S,6S)-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3a,5,6,7,8,8a,9,9a-octahydro-3H-benzo[f][2]benzofuran-1-one?
The InChIKey is ZVAPYTXSWKBEEB-QSBOTIRNSA-N. The full InChI is InChI=1S/C22H33NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-17,20-21H,4-10,13H2,1-3H3/b12-11+/t14-,15-,16+,17-,20-,21+/m0/s1.
What are the key properties of (3S,3aS,8aR,9aS)-4-[(E)-2-[(2S,6S)-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3a,5,6,7,8,8a,9,9a-octahydro-3H-benzo[f][2]benzofuran-1-one?
(3S,3aS,8aR,9aS)-4-[(E)-2-[(2S,6S)-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3a,5,6,7,8,8a,9,9a-octahydro-3H-benzo[f][2]benzofuran-1-one has a molecular weight of 343.51 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,8aR,9aS)-4-[(E)-2-[(2S,6S)-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3a,5,6,7,8,8a,9,9a-octahydro-3H-benzo[f][2]benzofuran-1-one is sourced from PubChem (CID 15907831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).