5-[[(1R,2S,3S,4S)-3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanoic acid

C21H34O5 — CID 18597579

IUPAC5-[[(1R,2S,3S,4S)-3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanoic acid
SMILESO=C(O)CCCCOC[C@@H]1[C@H](/C=C/C(O)C2CCCCC2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C21H34O5/c22-18(15-6-2-1-3-7-15)10-9-16-17(20-12-11-19(16)26-20)14-25-13-5-4-8-21(23)24/h9-10,15-20,22H,1-8,11-14H2,(H,23,24)/b10-9+/t16-,17+,18?,19-,20+/m0/s1
InChIKeyZVKSQPHNYNVNSB-JOYNHEHYSA-N
MW366.50 g/mol
LogP3.55
Rot. Bonds10

About 5-[[(1R,2S,3S,4S)-3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanoic acid

5-[[(1R,2S,3S,4S)-3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanoic acid (PubChem CID 18597579) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is 5-[[(1R,2S,3S,4S)-3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanoic acid.

Molecular Properties

Compound Name5-[[(1R,2S,3S,4S)-3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanoic acid
PubChem CID18597579
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Name5-[[(1R,2S,3S,4S)-3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanoic acid
SMILESO=C(O)CCCCOC[C@@H]1[C@H](/C=C/C(O)C2CCCCC2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C21H34O5/c22-18(15-6-2-1-3-7-15)10-9-16-17(20-12-11-19(16)26-20)14-25-13-5-4-8-21(23)24/h9-10,15-20,22H,1-8,11-14H2,(H,23,24)/b10-9+/t16-,17+,18?,19-,20+/m0/s1
InChIKeyZVKSQPHNYNVNSB-JOYNHEHYSA-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 5-[[(1R,2S,3S,4S)-3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanoic acid?
The IUPAC name of 5-[[(1R,2S,3S,4S)-3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanoic acid (CID 18597579) is 5-[[(1R,2S,3S,4S)-3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanoic acid.
What is the SMILES notation for 5-[[(1R,2S,3S,4S)-3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanoic acid?
The canonical SMILES for 5-[[(1R,2S,3S,4S)-3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanoic acid is O=C(O)CCCCOC[C@@H]1[C@H](/C=C/C(O)C2CCCCC2)[C@@H]2CC[C@H]1O2.
What is the InChIKey of 5-[[(1R,2S,3S,4S)-3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanoic acid?
The InChIKey is ZVKSQPHNYNVNSB-JOYNHEHYSA-N. The full InChI is InChI=1S/C21H34O5/c22-18(15-6-2-1-3-7-15)10-9-16-17(20-12-11-19(16)26-20)14-25-13-5-4-8-21(23)24/h9-10,15-20,22H,1-8,11-14H2,(H,23,24)/b10-9+/t16-,17+,18?,19-,20+/m0/s1.
What are the key properties of 5-[[(1R,2S,3S,4S)-3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanoic acid?
5-[[(1R,2S,3S,4S)-3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanoic 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 5-[[(1R,2S,3S,4S)-3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanoic acid is sourced from PubChem (CID 18597579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).