tert-butyl (2R,6S)-2-[(Z)-2-[(3S,3aR,4S,4aR,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-6-methylpiperidine-1-carboxylate

C26H41NO4 — CID 102244937

IUPACtert-butyl (2R,6S)-2-[(Z)-2-[(3S,3aR,4S,4aR,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-6-methylpiperidine-1-carboxylate
SMILESC[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@H]3[C@H](/C=C\[C@H]3CCC[C@H](C)N3C(=O)OC(C)(C)C)[C@@H]12
InChIInChI=1S/C26H41NO4/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/h13-14,16-23H,6-12,15H2,1-5H3/b14-13-/t16-,17-,18+,19+,20+,21-,22-,23+/m0/s1
InChIKeyQNYKAHUMLTWFJY-BFJAMPTCSA-N
MW431.62 g/mol
LogP5.72
Rot. Bonds2

About tert-butyl (2R,6S)-2-[(Z)-2-[(3S,3aR,4S,4aR,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-6-methylpiperidine-1-carboxylate

tert-butyl (2R,6S)-2-[(Z)-2-[(3S,3aR,4S,4aR,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-6-methylpiperidine-1-carboxylate (PubChem CID 102244937) has the molecular formula C26H41NO4 and a molecular weight of 431.62 g/mol. Its IUPAC name is tert-butyl (2R,6S)-2-[(Z)-2-[(3S,3aR,4S,4aR,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-6-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,6S)-2-[(Z)-2-[(3S,3aR,4S,4aR,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-6-methylpiperidine-1-carboxylate
PubChem CID102244937
Molecular FormulaC26H41NO4
Molecular Weight431.62 g/mol
Exact Mass431.30
IUPAC Nametert-butyl (2R,6S)-2-[(Z)-2-[(3S,3aR,4S,4aR,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-6-methylpiperidine-1-carboxylate
SMILESC[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@H]3[C@H](/C=C\[C@H]3CCC[C@H](C)N3C(=O)OC(C)(C)C)[C@@H]12
InChIInChI=1S/C26H41NO4/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/h13-14,16-23H,6-12,15H2,1-5H3/b14-13-/t16-,17-,18+,19+,20+,21-,22-,23+/m0/s1
InChIKeyQNYKAHUMLTWFJY-BFJAMPTCSA-N
XLogP5.72
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.62
LogP ≤ 55.72
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-[(Z)-2-[(3S,3aR,4S,4aR,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-6-methylpiperidine-1-carboxylate with MolForge

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Related Compounds

(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-carbaldehyde
CID 134836296
tert-butyl (6R)-2,6-dimethylpiperidine-1-carboxylate
CID 144878026
(3R,3aS,4S,4aR,8aS,9aR)-4-(hydroxymethyl)-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 58985810
tert-butyl (2R,6S)-2-[(E)-2-[(3S,3aS,6R,7aS)-3-methyl-1-oxo-6-(4-oxo-4-phenylselanylbutyl)-3a,6,7,7a-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-6-methylpiperidine-1-carboxylate
CID 134836111
[6-[2-[(3S)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-3-pyridinyl] trifluoromethanesulfonate
CID 54110943
(3S,3aR,4R,4aS,8aR,9aS)-4-[2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethynyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 10315426
tert-butyl 2-methyl-6-(2-oxocycloheptyl)piperidine-1-carboxylate
CID 104892473
tert-butyl (1S,3aR,4aS,8aS,9S,9aR)-1-methyl-3,4-dioxo-1,3a,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-9-carboxylate
CID 53230465
tert-butyl 2-methyl-6-(2-oxocyclopentyl)piperidine-1-carboxylate
CID 116685241
tert-butyl (2R,4aS,7R,8aS)-7-[(1S,4aS,8aR)-4-oxo-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methyl-5-oxo-2,3,4,4a,6,7,8,8a-octahydroquinoline-1-carboxylate
CID 139252605
tert-butyl (2S,6R)-2-methyl-6-[(E)-tridec-1-enyl]piperidine-1-carboxylate
CID 24774507
2-[2-[(E)-2-[(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]quinolin-6-yl]oxyacetic acid
CID 11618945

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,6S)-2-[(Z)-2-[(3S,3aR,4S,4aR,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-6-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,6S)-2-[(Z)-2-[(3S,3aR,4S,4aR,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-6-methylpiperidine-1-carboxylate (CID 102244937) is tert-butyl (2R,6S)-2-[(Z)-2-[(3S,3aR,4S,4aR,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-6-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,6S)-2-[(Z)-2-[(3S,3aR,4S,4aR,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-6-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,6S)-2-[(Z)-2-[(3S,3aR,4S,4aR,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-6-methylpiperidine-1-carboxylate is C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[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-[(Z)-2-[(3S,3aR,4S,4aR,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-6-methylpiperidine-1-carboxylate?
The InChIKey is QNYKAHUMLTWFJY-BFJAMPTCSA-N. The full InChI is InChI=1S/C26H41NO4/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/h13-14,16-23H,6-12,15H2,1-5H3/b14-13-/t16-,17-,18+,19+,20+,21-,22-,23+/m0/s1.
What are the key properties of tert-butyl (2R,6S)-2-[(Z)-2-[(3S,3aR,4S,4aR,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-6-methylpiperidine-1-carboxylate?
tert-butyl (2R,6S)-2-[(Z)-2-[(3S,3aR,4S,4aR,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-6-methylpiperidine-1-carboxylate has a molecular weight of 431.62 g/mol, XLogP of 5.72, 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-[(Z)-2-[(3S,3aR,4S,4aR,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-6-methylpiperidine-1-carboxylate is sourced from PubChem (CID 102244937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).