trans-(2S,3S)-3-ethyl-2-[(Z,1R)-1-(furan-2-yl)-3-methoxy-4-oxo-4-phenylbut-2-enyl]cyclohexan-1-one

C23H26O4 — CID 135005096

IUPACtrans-(2S,3S)-3-ethyl-2-[(Z,1R)-1-(furan-2-yl)-3-methoxy-4-oxo-4-phenylbut-2-enyl]cyclohexan-1-one
SMILESCC[C@H]1CCCC(=O)[C@@H]1[C@@H](/C=C(\OC)C(=O)c1ccccc1)c1ccco1
InChIInChI=1S/C23H26O4/c1-3-16-11-7-12-19(24)22(16)18(20-13-8-14-27-20)15-21(26-2)23(25)17-9-5-4-6-10-17/h4-6,8-10,13-16,18,22H,3,7,11-12H2,1-2H3/b21-15-/t16-,18-,22-/m0/s1
InChIKeyGGVMWFICIRJHTB-YHWZTWDQSA-N
MW366.46 g/mol
LogP5.17
Rot. Bonds7

About trans-(2S,3S)-3-ethyl-2-[(Z,1R)-1-(furan-2-yl)-3-methoxy-4-oxo-4-phenylbut-2-enyl]cyclohexan-1-one

trans-(2S,3S)-3-ethyl-2-[(Z,1R)-1-(furan-2-yl)-3-methoxy-4-oxo-4-phenylbut-2-enyl]cyclohexan-1-one (PubChem CID 135005096) has the molecular formula C23H26O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is trans-(2S,3S)-3-ethyl-2-[(Z,1R)-1-(furan-2-yl)-3-methoxy-4-oxo-4-phenylbut-2-enyl]cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2S,3S)-3-ethyl-2-[(Z,1R)-1-(furan-2-yl)-3-methoxy-4-oxo-4-phenylbut-2-enyl]cyclohexan-1-one
PubChem CID135005096
Molecular FormulaC23H26O4
Molecular Weight366.46 g/mol
Exact Mass366.18
IUPAC Nametrans-(2S,3S)-3-ethyl-2-[(Z,1R)-1-(furan-2-yl)-3-methoxy-4-oxo-4-phenylbut-2-enyl]cyclohexan-1-one
SMILESCC[C@H]1CCCC(=O)[C@@H]1[C@@H](/C=C(\OC)C(=O)c1ccccc1)c1ccco1
InChIInChI=1S/C23H26O4/c1-3-16-11-7-12-19(24)22(16)18(20-13-8-14-27-20)15-21(26-2)23(25)17-9-5-4-6-10-17/h4-6,8-10,13-16,18,22H,3,7,11-12H2,1-2H3/b21-15-/t16-,18-,22-/m0/s1
InChIKeyGGVMWFICIRJHTB-YHWZTWDQSA-N
XLogP5.17
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(2-ethylcyclohexyl)-(furan-2-yl)methanol
CID 63861285
N-[(1R)-1-[(1R,2R)-2-ethyl-6-oxocyclohexyl]-3-phenylpropyl]-2-methylpropane-2-sulfinamide
CID 101472152
cis-(2S,3S)-2-benzyl-3-ethylcyclohexan-1-one
CID 10443310
N-[[[benzamido-(2-oxocyclohexyl)methyl]-ethoxyphosphoryl]-(2-oxocyclohexyl)methyl]benzamide
CID 56993590
(2S)-2-[(R)-furan-2-yl(hydroxy)methyl]cyclohexan-1-one
CID 11735694
methyl (2S,3R)-3-(furan-2-yl)-3-hydroxy-2-phenylpropanoate
CID 638407
N-[(4-ethylcyclohexyl)methyl]-2-oxo-2-phenylacetamide
CID 142230565
N-[2,2-bis(furan-2-yl)ethyl]-2-methoxyacetamide
CID 131701769
tert-butyl N-[(3-oxo-2-phenylcyclohexyl)methyl]carbamate
CID 112757460
methyl 3-[1-(furan-2-yl)propylamino]benzoate
CID 62632863
1-[(4-ethylcyclohexyl)methyl]-3-[1-(furan-2-yl)ethyl]urea
CID 86849465
(E)-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-phenylpent-2-enamide
CID 110302493

Frequently Asked Questions

What is the IUPAC name of trans-(2S,3S)-3-ethyl-2-[(Z,1R)-1-(furan-2-yl)-3-methoxy-4-oxo-4-phenylbut-2-enyl]cyclohexan-1-one?
The IUPAC name of trans-(2S,3S)-3-ethyl-2-[(Z,1R)-1-(furan-2-yl)-3-methoxy-4-oxo-4-phenylbut-2-enyl]cyclohexan-1-one (CID 135005096) is trans-(2S,3S)-3-ethyl-2-[(Z,1R)-1-(furan-2-yl)-3-methoxy-4-oxo-4-phenylbut-2-enyl]cyclohexan-1-one.
What is the SMILES notation for trans-(2S,3S)-3-ethyl-2-[(Z,1R)-1-(furan-2-yl)-3-methoxy-4-oxo-4-phenylbut-2-enyl]cyclohexan-1-one?
The canonical SMILES for trans-(2S,3S)-3-ethyl-2-[(Z,1R)-1-(furan-2-yl)-3-methoxy-4-oxo-4-phenylbut-2-enyl]cyclohexan-1-one is CC[C@H]1CCCC(=O)[C@@H]1[C@@H](/C=C(\OC)C(=O)c1ccccc1)c1ccco1.
What is the InChIKey of trans-(2S,3S)-3-ethyl-2-[(Z,1R)-1-(furan-2-yl)-3-methoxy-4-oxo-4-phenylbut-2-enyl]cyclohexan-1-one?
The InChIKey is GGVMWFICIRJHTB-YHWZTWDQSA-N. The full InChI is InChI=1S/C23H26O4/c1-3-16-11-7-12-19(24)22(16)18(20-13-8-14-27-20)15-21(26-2)23(25)17-9-5-4-6-10-17/h4-6,8-10,13-16,18,22H,3,7,11-12H2,1-2H3/b21-15-/t16-,18-,22-/m0/s1.
What are the key properties of trans-(2S,3S)-3-ethyl-2-[(Z,1R)-1-(furan-2-yl)-3-methoxy-4-oxo-4-phenylbut-2-enyl]cyclohexan-1-one?
trans-(2S,3S)-3-ethyl-2-[(Z,1R)-1-(furan-2-yl)-3-methoxy-4-oxo-4-phenylbut-2-enyl]cyclohexan-1-one has a molecular weight of 366.46 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,3S)-3-ethyl-2-[(Z,1R)-1-(furan-2-yl)-3-methoxy-4-oxo-4-phenylbut-2-enyl]cyclohexan-1-one is sourced from PubChem (CID 135005096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).