tert-butyl (3S)-3-cyclohexyl-4-[(1R,7R)-8,8-dimethyl-6-[4-methyl-5-oxo-3-(2,2,2-trifluoroethyl)non-8-enoyl]-3-bicyclo[5.1.0]octanyl]-4-oxobutanoate

C36H55F3O5 — CID 162598974

IUPACtert-butyl (3S)-3-cyclohexyl-4-[(1R,7R)-8,8-dimethyl-6-[4-methyl-5-oxo-3-(2,2,2-trifluoroethyl)non-8-enoyl]-3-bicyclo[5.1.0]octanyl]-4-oxobutanoate
SMILESC=CCCC(=O)C(C)C(CC(=O)C1CCC(C(=O)[C@@H](CC(=O)OC(C)(C)C)C2CCCCC2)C[C@@H]2[C@H]1C2(C)C)CC(F)(F)F
InChIInChI=1S/C36H55F3O5/c1-8-9-15-29(40)22(2)25(21-36(37,38)39)19-30(41)26-17-16-24(18-28-32(26)35(28,6)7)33(43)27(23-13-11-10-12-14-23)20-31(42)44-34(3,4)5/h8,22-28,32H,1,9-21H2,2-7H3/t22?,24?,25?,26?,27-,28+,32-/m0/s1
InChIKeyZVZPMFRBMCXCNF-HXRKZMEWSA-N
MW624.83 g/mol
LogP8.87
Rot. Bonds14

About tert-butyl (3S)-3-cyclohexyl-4-[(1R,7R)-8,8-dimethyl-6-[4-methyl-5-oxo-3-(2,2,2-trifluoroethyl)non-8-enoyl]-3-bicyclo[5.1.0]octanyl]-4-oxobutanoate

tert-butyl (3S)-3-cyclohexyl-4-[(1R,7R)-8,8-dimethyl-6-[4-methyl-5-oxo-3-(2,2,2-trifluoroethyl)non-8-enoyl]-3-bicyclo[5.1.0]octanyl]-4-oxobutanoate (PubChem CID 162598974) has the molecular formula C36H55F3O5 and a molecular weight of 624.83 g/mol. Its IUPAC name is tert-butyl (3S)-3-cyclohexyl-4-[(1R,7R)-8,8-dimethyl-6-[4-methyl-5-oxo-3-(2,2,2-trifluoroethyl)non-8-enoyl]-3-bicyclo[5.1.0]octanyl]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-cyclohexyl-4-[(1R,7R)-8,8-dimethyl-6-[4-methyl-5-oxo-3-(2,2,2-trifluoroethyl)non-8-enoyl]-3-bicyclo[5.1.0]octanyl]-4-oxobutanoate
PubChem CID162598974
Molecular FormulaC36H55F3O5
Molecular Weight624.83 g/mol
Exact Mass624.40
IUPAC Nametert-butyl (3S)-3-cyclohexyl-4-[(1R,7R)-8,8-dimethyl-6-[4-methyl-5-oxo-3-(2,2,2-trifluoroethyl)non-8-enoyl]-3-bicyclo[5.1.0]octanyl]-4-oxobutanoate
SMILESC=CCCC(=O)C(C)C(CC(=O)C1CCC(C(=O)[C@@H](CC(=O)OC(C)(C)C)C2CCCCC2)C[C@@H]2[C@H]1C2(C)C)CC(F)(F)F
InChIInChI=1S/C36H55F3O5/c1-8-9-15-29(40)22(2)25(21-36(37,38)39)19-30(41)26-17-16-24(18-28-32(26)35(28,6)7)33(43)27(23-13-11-10-12-14-23)20-31(42)44-34(3,4)5/h8,22-28,32H,1,9-21H2,2-7H3/t22?,24?,25?,26?,27-,28+,32-/m0/s1
InChIKeyZVZPMFRBMCXCNF-HXRKZMEWSA-N
XLogP8.87
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.83
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-3-cyclohexyl-4-[(1R,7R)-8,8-dimethyl-6-[4-methyl-5-oxo-3-(2,2,2-trifluoroethyl)non-8-enoyl]-3-bicyclo[5.1.0]octanyl]-4-oxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

3-but-3-enyl-1-[3-[(2R)-2-(cyclohexylmethyl)-3-[(2-methylpropan-2-yl)oxy]but-3-enoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidenenon-8-ene-1,5-dione
CID 142268412
tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(1-hydroxy-2-oxohex-5-enyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 58311289
tert-butyl 2-[[(1R)-1-cyclohexylethyl]amino]acetate
CID 81386235
tert-butyl (3R)-3-(cyclohexylamino)butanoate
CID 157049067
tert-butyl 2-[[(1S)-1-cyclohexylethyl]amino]acetate
CID 81384159
[1-cyclohexyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclopentanecarboxylate
CID 67478212
N-cyclohexylcyclohexanamine;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 139209028
tert-butyl (3S)-3-cyclohexyl-4-[(1R,2S)-2-[[1-methoxy-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate
CID 58605912
(3R)-1-[(1R,2S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-but-3-ynyl-4-hydroxynon-8-ene-1,5-dione
CID 160620662
4-O-[(1S,2S)-2-but-3-enyl-1-methylcyclopropyl] 1-O-methyl (2S)-2-cyclopentylbutanedioate;4-O-[(1R,2R)-2-but-3-enyl-1-methylcyclopropyl] 1-O-methyl (2S)-2-cyclopentylbutanedioate
CID 160622548
(1-methylcyclopentyl) 7-[2-[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,6-dioxoundec-10-enoate
CID 58263379
tert-butyl 3-[2-[(1S)-1-pent-4-enoyloxyethyl]pyrrolidine-1-carbonyl]hex-5-enoate
CID 118867054

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-cyclohexyl-4-[(1R,7R)-8,8-dimethyl-6-[4-methyl-5-oxo-3-(2,2,2-trifluoroethyl)non-8-enoyl]-3-bicyclo[5.1.0]octanyl]-4-oxobutanoate?
The IUPAC name of tert-butyl (3S)-3-cyclohexyl-4-[(1R,7R)-8,8-dimethyl-6-[4-methyl-5-oxo-3-(2,2,2-trifluoroethyl)non-8-enoyl]-3-bicyclo[5.1.0]octanyl]-4-oxobutanoate (CID 162598974) is tert-butyl (3S)-3-cyclohexyl-4-[(1R,7R)-8,8-dimethyl-6-[4-methyl-5-oxo-3-(2,2,2-trifluoroethyl)non-8-enoyl]-3-bicyclo[5.1.0]octanyl]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3S)-3-cyclohexyl-4-[(1R,7R)-8,8-dimethyl-6-[4-methyl-5-oxo-3-(2,2,2-trifluoroethyl)non-8-enoyl]-3-bicyclo[5.1.0]octanyl]-4-oxobutanoate?
The canonical SMILES for tert-butyl (3S)-3-cyclohexyl-4-[(1R,7R)-8,8-dimethyl-6-[4-methyl-5-oxo-3-(2,2,2-trifluoroethyl)non-8-enoyl]-3-bicyclo[5.1.0]octanyl]-4-oxobutanoate is C=CCCC(=O)C(C)C(CC(=O)C1CCC(C(=O)[C@@H](CC(=O)OC(C)(C)C)C2CCCCC2)C[C@@H]2[C@H]1C2(C)C)CC(F)(F)F.
What is the InChIKey of tert-butyl (3S)-3-cyclohexyl-4-[(1R,7R)-8,8-dimethyl-6-[4-methyl-5-oxo-3-(2,2,2-trifluoroethyl)non-8-enoyl]-3-bicyclo[5.1.0]octanyl]-4-oxobutanoate?
The InChIKey is ZVZPMFRBMCXCNF-HXRKZMEWSA-N. The full InChI is InChI=1S/C36H55F3O5/c1-8-9-15-29(40)22(2)25(21-36(37,38)39)19-30(41)26-17-16-24(18-28-32(26)35(28,6)7)33(43)27(23-13-11-10-12-14-23)20-31(42)44-34(3,4)5/h8,22-28,32H,1,9-21H2,2-7H3/t22?,24?,25?,26?,27-,28+,32-/m0/s1.
What are the key properties of tert-butyl (3S)-3-cyclohexyl-4-[(1R,7R)-8,8-dimethyl-6-[4-methyl-5-oxo-3-(2,2,2-trifluoroethyl)non-8-enoyl]-3-bicyclo[5.1.0]octanyl]-4-oxobutanoate?
tert-butyl (3S)-3-cyclohexyl-4-[(1R,7R)-8,8-dimethyl-6-[4-methyl-5-oxo-3-(2,2,2-trifluoroethyl)non-8-enoyl]-3-bicyclo[5.1.0]octanyl]-4-oxobutanoate has a molecular weight of 624.83 g/mol, XLogP of 8.87, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-cyclohexyl-4-[(1R,7R)-8,8-dimethyl-6-[4-methyl-5-oxo-3-(2,2,2-trifluoroethyl)non-8-enoyl]-3-bicyclo[5.1.0]octanyl]-4-oxobutanoate is sourced from PubChem (CID 162598974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).