tert-butyl (2R,6S)-2-[(E)-2-[(1S,3aS,8aR,9R,9aR)-1-methyl-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-yl]ethenyl]-6-methylpiperidine-1-carboxylate

C26H39NO4 — CID 10906109

IUPACtert-butyl (2R,6S)-2-[(E)-2-[(1S,3aS,8aR,9R,9aR)-1-methyl-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-yl]ethenyl]-6-methylpiperidine-1-carboxylate
SMILESC[C@@H]1OC(=O)[C@H]2C=C3CCCC[C@@H]3[C@@H](/C=C/[C@H]3CCC[C@H](C)N3C(=O)OC(C)(C)C)[C@@H]12
InChIInChI=1S/C26H39NO4/c1-16-9-8-11-19(27(16)25(29)31-26(3,4)5)13-14-21-20-12-7-6-10-18(20)15-22-23(21)17(2)30-24(22)28/h13-17,19-23H,6-12H2,1-5H3/b14-13+/t16-,17-,19+,20-,21+,22-,23+/m0/s1
InChIKeyAPDGYHLVRMVOOR-CFDQNZEUSA-N
MW429.60 g/mol
LogP5.64
Rot. Bonds2

About tert-butyl (2R,6S)-2-[(E)-2-[(1S,3aS,8aR,9R,9aR)-1-methyl-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-yl]ethenyl]-6-methylpiperidine-1-carboxylate

tert-butyl (2R,6S)-2-[(E)-2-[(1S,3aS,8aR,9R,9aR)-1-methyl-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-yl]ethenyl]-6-methylpiperidine-1-carboxylate (PubChem CID 10906109) has the molecular formula C26H39NO4 and a molecular weight of 429.60 g/mol. Its IUPAC name is tert-butyl (2R,6S)-2-[(E)-2-[(1S,3aS,8aR,9R,9aR)-1-methyl-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-yl]ethenyl]-6-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,6S)-2-[(E)-2-[(1S,3aS,8aR,9R,9aR)-1-methyl-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-yl]ethenyl]-6-methylpiperidine-1-carboxylate
PubChem CID10906109
Molecular FormulaC26H39NO4
Molecular Weight429.60 g/mol
Exact Mass429.29
IUPAC Nametert-butyl (2R,6S)-2-[(E)-2-[(1S,3aS,8aR,9R,9aR)-1-methyl-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-yl]ethenyl]-6-methylpiperidine-1-carboxylate
SMILESC[C@@H]1OC(=O)[C@H]2C=C3CCCC[C@@H]3[C@@H](/C=C/[C@H]3CCC[C@H](C)N3C(=O)OC(C)(C)C)[C@@H]12
InChIInChI=1S/C26H39NO4/c1-16-9-8-11-19(27(16)25(29)31-26(3,4)5)13-14-21-20-12-7-6-10-18(20)15-22-23(21)17(2)30-24(22)28/h13-17,19-23H,6-12H2,1-5H3/b14-13+/t16-,17-,19+,20-,21+,22-,23+/m0/s1
InChIKeyAPDGYHLVRMVOOR-CFDQNZEUSA-N
XLogP5.64
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.60
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (2R,6S)-2-[(E)-2-[(1S,3aS,8aR,9R,9aR)-1-methyl-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-yl]ethenyl]-6-methylpiperidine-1-carboxylate 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
(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
(3S,3aR,4R,4aS,8aR,9aS)-4-[(E)-2-((2S,6S)-1,6-Dimethyl-piperidin-2-yl)-vinyl]-3-methyl-decahydro-naphtho[2,3-c]furan-1-one
CID 44392936

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,6S)-2-[(E)-2-[(1S,3aS,8aR,9R,9aR)-1-methyl-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-yl]ethenyl]-6-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,6S)-2-[(E)-2-[(1S,3aS,8aR,9R,9aR)-1-methyl-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-yl]ethenyl]-6-methylpiperidine-1-carboxylate (CID 10906109) is tert-butyl (2R,6S)-2-[(E)-2-[(1S,3aS,8aR,9R,9aR)-1-methyl-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-yl]ethenyl]-6-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,6S)-2-[(E)-2-[(1S,3aS,8aR,9R,9aR)-1-methyl-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-yl]ethenyl]-6-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,6S)-2-[(E)-2-[(1S,3aS,8aR,9R,9aR)-1-methyl-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-yl]ethenyl]-6-methylpiperidine-1-carboxylate is C[C@@H]1OC(=O)[C@H]2C=C3CCCC[C@@H]3[C@@H](/C=C/[C@H]3CCC[C@H](C)N3C(=O)OC(C)(C)C)[C@@H]12.
What is the InChIKey of tert-butyl (2R,6S)-2-[(E)-2-[(1S,3aS,8aR,9R,9aR)-1-methyl-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-yl]ethenyl]-6-methylpiperidine-1-carboxylate?
The InChIKey is APDGYHLVRMVOOR-CFDQNZEUSA-N. The full InChI is InChI=1S/C26H39NO4/c1-16-9-8-11-19(27(16)25(29)31-26(3,4)5)13-14-21-20-12-7-6-10-18(20)15-22-23(21)17(2)30-24(22)28/h13-17,19-23H,6-12H2,1-5H3/b14-13+/t16-,17-,19+,20-,21+,22-,23+/m0/s1.
What are the key properties of tert-butyl (2R,6S)-2-[(E)-2-[(1S,3aS,8aR,9R,9aR)-1-methyl-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-yl]ethenyl]-6-methylpiperidine-1-carboxylate?
tert-butyl (2R,6S)-2-[(E)-2-[(1S,3aS,8aR,9R,9aR)-1-methyl-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-yl]ethenyl]-6-methylpiperidine-1-carboxylate has a molecular weight of 429.60 g/mol, XLogP of 5.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,6S)-2-[(E)-2-[(1S,3aS,8aR,9R,9aR)-1-methyl-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-yl]ethenyl]-6-methylpiperidine-1-carboxylate is sourced from PubChem (CID 10906109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).