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

C21H34O5 — CID 18597572

IUPAC4-[2-[(1R,2R,3S,4S)-3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid
SMILESO=C(O)CCCOCC[C@@H]1[C@H](/C=C/C(O)C2CCCCC2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C21H34O5/c22-18(15-5-2-1-3-6-15)9-8-16-17(20-11-10-19(16)26-20)12-14-25-13-4-7-21(23)24/h8-9,15-20,22H,1-7,10-14H2,(H,23,24)/b9-8+/t16-,17+,18?,19-,20+/m0/s1
InChIKeyWTONZBLVPKAXKB-SLMLJUJYSA-N
MW366.50 g/mol
LogP3.55
Rot. Bonds10

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

4-[2-[(1R,2R,3S,4S)-3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid (PubChem CID 18597572) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is 4-[2-[(1R,2R,3S,4S)-3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[(1R,2R,3S,4S)-3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid
PubChem CID18597572
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Name4-[2-[(1R,2R,3S,4S)-3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid
SMILESO=C(O)CCCOCC[C@@H]1[C@H](/C=C/C(O)C2CCCCC2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C21H34O5/c22-18(15-5-2-1-3-6-15)9-8-16-17(20-11-10-19(16)26-20)12-14-25-13-4-7-21(23)24/h8-9,15-20,22H,1-7,10-14H2,(H,23,24)/b9-8+/t16-,17+,18?,19-,20+/m0/s1
InChIKeyWTONZBLVPKAXKB-SLMLJUJYSA-N
XLogP3.55
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1R,2R,3S,4S)-3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid?
The IUPAC name of 4-[2-[(1R,2R,3S,4S)-3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid (CID 18597572) is 4-[2-[(1R,2R,3S,4S)-3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid.
What is the SMILES notation for 4-[2-[(1R,2R,3S,4S)-3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid?
The canonical SMILES for 4-[2-[(1R,2R,3S,4S)-3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid is O=C(O)CCCOCC[C@@H]1[C@H](/C=C/C(O)C2CCCCC2)[C@@H]2CC[C@H]1O2.
What is the InChIKey of 4-[2-[(1R,2R,3S,4S)-3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid?
The InChIKey is WTONZBLVPKAXKB-SLMLJUJYSA-N. The full InChI is InChI=1S/C21H34O5/c22-18(15-5-2-1-3-6-15)9-8-16-17(20-11-10-19(16)26-20)12-14-25-13-4-7-21(23)24/h8-9,15-20,22H,1-7,10-14H2,(H,23,24)/b9-8+/t16-,17+,18?,19-,20+/m0/s1.
What are the key properties of 4-[2-[(1R,2R,3S,4S)-3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid?
4-[2-[(1R,2R,3S,4S)-3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid has a molecular weight of 366.50 g/mol, XLogP of 3.55, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1R,2R,3S,4S)-3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid is sourced from PubChem (CID 18597572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).