4-[2-[(1R,2R,3S,4S)-3-[(E)-4-(4-methylphenyl)-3-oxobut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid

C26H28O4 — CID 70498299

IUPAC4-[2-[(1R,2R,3S,4S)-3-[(E)-4-(4-methylphenyl)-3-oxobut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
SMILESCc1ccc(CC(=O)/C=C/[C@H]2[C@@H](CCc3ccc(C(=O)O)cc3)[C@H]3CC[C@@H]2O3)cc1
InChIInChI=1S/C26H28O4/c1-17-2-4-19(5-3-17)16-21(27)11-13-23-22(24-14-15-25(23)30-24)12-8-18-6-9-20(10-7-18)26(28)29/h2-7,9-11,13,22-25H,8,12,14-16H2,1H3,(H,28,29)/b13-11+/t22-,23+,24-,25+/m1/s1
InChIKeyVWAAQTCUUFISAS-HVTIZUFRSA-N
MW404.51 g/mol
LogP4.79
Rot. Bonds8

About 4-[2-[(1R,2R,3S,4S)-3-[(E)-4-(4-methylphenyl)-3-oxobut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid

4-[2-[(1R,2R,3S,4S)-3-[(E)-4-(4-methylphenyl)-3-oxobut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid (PubChem CID 70498299) has the molecular formula C26H28O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is 4-[2-[(1R,2R,3S,4S)-3-[(E)-4-(4-methylphenyl)-3-oxobut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(1R,2R,3S,4S)-3-[(E)-4-(4-methylphenyl)-3-oxobut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
PubChem CID70498299
Molecular FormulaC26H28O4
Molecular Weight404.51 g/mol
Exact Mass404.20
IUPAC Name4-[2-[(1R,2R,3S,4S)-3-[(E)-4-(4-methylphenyl)-3-oxobut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
SMILESCc1ccc(CC(=O)/C=C/[C@H]2[C@@H](CCc3ccc(C(=O)O)cc3)[C@H]3CC[C@@H]2O3)cc1
InChIInChI=1S/C26H28O4/c1-17-2-4-19(5-3-17)16-21(27)11-13-23-22(24-14-15-25(23)30-24)12-8-18-6-9-20(10-7-18)26(28)29/h2-7,9-11,13,22-25H,8,12,14-16H2,1H3,(H,28,29)/b13-11+/t22-,23+,24-,25+/m1/s1
InChIKeyVWAAQTCUUFISAS-HVTIZUFRSA-N
XLogP4.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[2-[(1R,2R,3S,4S)-3-[(E)-4-(4-methylphenyl)-3-oxobut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid with MolForge

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Related Compounds

4-[2-[(2S,3S,4S)-3-[(E)-3-oxo-4-thiophen-3-ylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
CID 70498062
4-[2-[(2S,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
CID 70497258
4-[2-[3-(3-hydroxy-4-phenoxybut-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
CID 70497646
4-[2-[(1R,2R,3R,4S)-3-[[hexanoyl(methyl)hydrazinylidene]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
CID 70514891
4-[[(2R,3S,4S)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid
CID 54463958
4-[2-[(1S,2S,3R,4R)-3-(hexylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
CID 70514578
4-[4-[4-(4-methylphenyl)butyl]phenyl]benzoic acid
CID 67375612
(E)-1-(4-methylphenyl)pent-3-en-2-one
CID 21252003
4-[2-(oxan-4-yl)ethyl]benzoic acid
CID 134814520
acetic acid;4-methylbenzoic acid
CID 68925030
4-[2-[(1S)-3-chloro-2-[2-(2,3-dimethylphenyl)ethyl]cyclopentyl]ethyl]benzoic acid
CID 143611519
1-(4-methylphenyl)propan-2-one;toluene
CID 23164694

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1R,2R,3S,4S)-3-[(E)-4-(4-methylphenyl)-3-oxobut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(1R,2R,3S,4S)-3-[(E)-4-(4-methylphenyl)-3-oxobut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid (CID 70498299) is 4-[2-[(1R,2R,3S,4S)-3-[(E)-4-(4-methylphenyl)-3-oxobut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(1R,2R,3S,4S)-3-[(E)-4-(4-methylphenyl)-3-oxobut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(1R,2R,3S,4S)-3-[(E)-4-(4-methylphenyl)-3-oxobut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid is Cc1ccc(CC(=O)/C=C/[C@H]2[C@@H](CCc3ccc(C(=O)O)cc3)[C@H]3CC[C@@H]2O3)cc1.
What is the InChIKey of 4-[2-[(1R,2R,3S,4S)-3-[(E)-4-(4-methylphenyl)-3-oxobut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid?
The InChIKey is VWAAQTCUUFISAS-HVTIZUFRSA-N. The full InChI is InChI=1S/C26H28O4/c1-17-2-4-19(5-3-17)16-21(27)11-13-23-22(24-14-15-25(23)30-24)12-8-18-6-9-20(10-7-18)26(28)29/h2-7,9-11,13,22-25H,8,12,14-16H2,1H3,(H,28,29)/b13-11+/t22-,23+,24-,25+/m1/s1.
What are the key properties of 4-[2-[(1R,2R,3S,4S)-3-[(E)-4-(4-methylphenyl)-3-oxobut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid?
4-[2-[(1R,2R,3S,4S)-3-[(E)-4-(4-methylphenyl)-3-oxobut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid has a molecular weight of 404.51 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1R,2R,3S,4S)-3-[(E)-4-(4-methylphenyl)-3-oxobut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid is sourced from PubChem (CID 70498299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).