4-[[(2R,3S,4S)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid

C23H30O4 — CID 54463958

IUPAC4-[[(2R,3S,4S)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(C[C@H]2C3CC[C@H](O3)[C@H]2C=CC(O)C2CCCCC2)cc1
InChIInChI=1S/C23H30O4/c24-20(16-4-2-1-3-5-16)11-10-18-19(22-13-12-21(18)27-22)14-15-6-8-17(9-7-15)23(25)26/h6-11,16,18-22,24H,1-5,12-14H2,(H,25,26)/t18-,19+,20?,21-,22?/m0/s1
InChIKeyXDOIMRIDQKWAEF-HKHIRDCPSA-N
MW370.49 g/mol
LogP4.22
Rot. Bonds6

About 4-[[(2R,3S,4S)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid

4-[[(2R,3S,4S)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid (PubChem CID 54463958) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is 4-[[(2R,3S,4S)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2R,3S,4S)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid
PubChem CID54463958
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Name4-[[(2R,3S,4S)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(C[C@H]2C3CC[C@H](O3)[C@H]2C=CC(O)C2CCCCC2)cc1
InChIInChI=1S/C23H30O4/c24-20(16-4-2-1-3-5-16)11-10-18-19(22-13-12-21(18)27-22)14-15-6-8-17(9-7-15)23(25)26/h6-11,16,18-22,24H,1-5,12-14H2,(H,25,26)/t18-,19+,20?,21-,22?/m0/s1
InChIKeyXDOIMRIDQKWAEF-HKHIRDCPSA-N
XLogP4.22
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[(2R,3S,4S)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid with MolForge

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Related Compounds

CID 44559645
CID 44559645
CID 44584621
CID 44584621
CID 92135977
CID 92135977
CID 118517483
CID 118517483
CID 118517485
CID 118517485
CID 118517488
CID 118517488
CID 118517489
CID 118517489
CID 118517490
CID 118517490
CID 591010
CID 591010
CID 11724555
CID 11724555
CID 44293931
CID 44293931
CID 20801772
CID 20801772

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3S,4S)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(2R,3S,4S)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid (CID 54463958) is 4-[[(2R,3S,4S)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2R,3S,4S)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(2R,3S,4S)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid is O=C(O)c1ccc(C[C@H]2C3CC[C@H](O3)[C@H]2C=CC(O)C2CCCCC2)cc1.
What is the InChIKey of 4-[[(2R,3S,4S)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid?
The InChIKey is XDOIMRIDQKWAEF-HKHIRDCPSA-N. The full InChI is InChI=1S/C23H30O4/c24-20(16-4-2-1-3-5-16)11-10-18-19(22-13-12-21(18)27-22)14-15-6-8-17(9-7-15)23(25)26/h6-11,16,18-22,24H,1-5,12-14H2,(H,25,26)/t18-,19+,20?,21-,22?/m0/s1.
What are the key properties of 4-[[(2R,3S,4S)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid?
4-[[(2R,3S,4S)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid has a molecular weight of 370.49 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3S,4S)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid is sourced from PubChem (CID 54463958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).