(2Z,4E)-5-[(1S)-1-hydroxy-3-[(2-methoxy-4-nitrophenyl)methyl]-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid

C23H27NO7 — CID 118646273

IUPAC(2Z,4E)-5-[(1S)-1-hydroxy-3-[(2-methoxy-4-nitrophenyl)methyl]-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
SMILESCOc1cc([N+](=O)[O-])ccc1CC1=C(C)[C@](O)(/C=C/C(C)=C\C(=O)O)C(C)(C)CC1=O
InChIInChI=1S/C23H27NO7/c1-14(10-21(26)27)8-9-23(28)15(2)18(19(25)13-22(23,3)4)11-16-6-7-17(24(29)30)12-20(16)31-5/h6-10,12,28H,11,13H2,1-5H3,(H,26,27)/b9-8+,14-10-/t23-/m1/s1
InChIKeyMZOZBBNYAGBPCE-PEXKSDECSA-N
MW429.47 g/mol
LogP3.78
Rot. Bonds7

About (2Z,4E)-5-[(1S)-1-hydroxy-3-[(2-methoxy-4-nitrophenyl)methyl]-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid

(2Z,4E)-5-[(1S)-1-hydroxy-3-[(2-methoxy-4-nitrophenyl)methyl]-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid (PubChem CID 118646273) has the molecular formula C23H27NO7 and a molecular weight of 429.47 g/mol. Its IUPAC name is (2Z,4E)-5-[(1S)-1-hydroxy-3-[(2-methoxy-4-nitrophenyl)methyl]-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E)-5-[(1S)-1-hydroxy-3-[(2-methoxy-4-nitrophenyl)methyl]-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
PubChem CID118646273
Molecular FormulaC23H27NO7
Molecular Weight429.47 g/mol
Exact Mass429.18
IUPAC Name(2Z,4E)-5-[(1S)-1-hydroxy-3-[(2-methoxy-4-nitrophenyl)methyl]-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
SMILESCOc1cc([N+](=O)[O-])ccc1CC1=C(C)[C@](O)(/C=C/C(C)=C\C(=O)O)C(C)(C)CC1=O
InChIInChI=1S/C23H27NO7/c1-14(10-21(26)27)8-9-23(28)15(2)18(19(25)13-22(23,3)4)11-16-6-7-17(24(29)30)12-20(16)31-5/h6-10,12,28H,11,13H2,1-5H3,(H,26,27)/b9-8+,14-10-/t23-/m1/s1
InChIKeyMZOZBBNYAGBPCE-PEXKSDECSA-N
XLogP3.78
TPSA126.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2Z,4E)-5-[(1S)-1-hydroxy-3-[(2-methoxy-4-nitrophenyl)methyl]-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-methoxy-5-nitrophenoxy)-3-methylbut-2-enoic acid
CID 77005459
methyl 5-(1-hydroxy-2,3,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate
CID 123552423
(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
CID 172867399
3-(2-methoxy-4-nitrophenyl)propanoic acid
CID 163661297
1-[(2-methoxy-4-nitrophenyl)methyl]-4-methylpiperazine
CID 57421477
methyl (2R)-2-amino-3-(2-methoxy-4-nitrophenyl)propanoate
CID 171238011
azane;2-(2-methoxy-4-nitrophenyl)ethanamine
CID 19827481
(3E,4Z)-6-chloro-3-ethylidene-4-methylhepta-4,6-dien-2-imine;methanamine;2-methoxy-4-nitro-1-propylbenzene
CID 165125962
1-[(2-methoxy-4-nitrophenyl)methyl]pyrrolidin-3-amine
CID 90893966
1-(2,2-dimethylpropyl)-2-methoxy-4-nitrobenzene
CID 57080324
3-methyl-5-(4-nitrophenyl)penta-2,4-dienoic acid
CID 3730066
4-(aminomethyl)-N-[(2-methoxy-5-nitrophenyl)methyl]oxane-4-carboxamide
CID 120927015

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-[(1S)-1-hydroxy-3-[(2-methoxy-4-nitrophenyl)methyl]-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid?
The IUPAC name of (2Z,4E)-5-[(1S)-1-hydroxy-3-[(2-methoxy-4-nitrophenyl)methyl]-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid (CID 118646273) is (2Z,4E)-5-[(1S)-1-hydroxy-3-[(2-methoxy-4-nitrophenyl)methyl]-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E)-5-[(1S)-1-hydroxy-3-[(2-methoxy-4-nitrophenyl)methyl]-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for (2Z,4E)-5-[(1S)-1-hydroxy-3-[(2-methoxy-4-nitrophenyl)methyl]-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid is COc1cc([N+](=O)[O-])ccc1CC1=C(C)[C@](O)(/C=C/C(C)=C\C(=O)O)C(C)(C)CC1=O.
What is the InChIKey of (2Z,4E)-5-[(1S)-1-hydroxy-3-[(2-methoxy-4-nitrophenyl)methyl]-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid?
The InChIKey is MZOZBBNYAGBPCE-PEXKSDECSA-N. The full InChI is InChI=1S/C23H27NO7/c1-14(10-21(26)27)8-9-23(28)15(2)18(19(25)13-22(23,3)4)11-16-6-7-17(24(29)30)12-20(16)31-5/h6-10,12,28H,11,13H2,1-5H3,(H,26,27)/b9-8+,14-10-/t23-/m1/s1.
What are the key properties of (2Z,4E)-5-[(1S)-1-hydroxy-3-[(2-methoxy-4-nitrophenyl)methyl]-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid?
(2Z,4E)-5-[(1S)-1-hydroxy-3-[(2-methoxy-4-nitrophenyl)methyl]-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid has a molecular weight of 429.47 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-[(1S)-1-hydroxy-3-[(2-methoxy-4-nitrophenyl)methyl]-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 118646273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).