(Z)-7-[(1R,4S,5R,6S)-4-(4-fluorophenyl)-6-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid

C27H31FO4 — CID 14675076

IUPAC(Z)-7-[(1R,4S,5R,6S)-4-(4-fluorophenyl)-6-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@@H]1[C@@H](COCc2ccccc2)[C@H]2C[C@]1(c1ccc(F)cc1)CO2
InChIInChI=1S/C27H31FO4/c28-22-14-12-21(13-15-22)27-16-25(32-19-27)23(18-31-17-20-8-4-3-5-9-20)24(27)10-6-1-2-7-11-26(29)30/h1,3-6,8-9,12-15,23-25H,2,7,10-11,16-19H2,(H,29,30)/b6-1-/t23-,24-,25-,27-/m1/s1
InChIKeyUEVQWKUAVXHOQK-BEHDCAPSSA-N
MW438.54 g/mol
LogP5.52
Rot. Bonds11

About (Z)-7-[(1R,4S,5R,6S)-4-(4-fluorophenyl)-6-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid

(Z)-7-[(1R,4S,5R,6S)-4-(4-fluorophenyl)-6-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid (PubChem CID 14675076) has the molecular formula C27H31FO4 and a molecular weight of 438.54 g/mol. Its IUPAC name is (Z)-7-[(1R,4S,5R,6S)-4-(4-fluorophenyl)-6-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,4S,5R,6S)-4-(4-fluorophenyl)-6-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
PubChem CID14675076
Molecular FormulaC27H31FO4
Molecular Weight438.54 g/mol
Exact Mass438.22
IUPAC Name(Z)-7-[(1R,4S,5R,6S)-4-(4-fluorophenyl)-6-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@@H]1[C@@H](COCc2ccccc2)[C@H]2C[C@]1(c1ccc(F)cc1)CO2
InChIInChI=1S/C27H31FO4/c28-22-14-12-21(13-15-22)27-16-25(32-19-27)23(18-31-17-20-8-4-3-5-9-20)24(27)10-6-1-2-7-11-26(29)30/h1,3-6,8-9,12-15,23-25H,2,7,10-11,16-19H2,(H,29,30)/b6-1-/t23-,24-,25-,27-/m1/s1
InChIKeyUEVQWKUAVXHOQK-BEHDCAPSSA-N
XLogP5.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.54
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-7-[(1R,4S,5R,6S)-4-(4-fluorophenyl)-6-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,4S,5R,6S)-4-(4-fluorophenyl)-6-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,4S,5R,6S)-4-(4-fluorophenyl)-6-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid (CID 14675076) is (Z)-7-[(1R,4S,5R,6S)-4-(4-fluorophenyl)-6-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,4S,5R,6S)-4-(4-fluorophenyl)-6-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,4S,5R,6S)-4-(4-fluorophenyl)-6-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@@H]1[C@@H](COCc2ccccc2)[C@H]2C[C@]1(c1ccc(F)cc1)CO2.
What is the InChIKey of (Z)-7-[(1R,4S,5R,6S)-4-(4-fluorophenyl)-6-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid?
The InChIKey is UEVQWKUAVXHOQK-BEHDCAPSSA-N. The full InChI is InChI=1S/C27H31FO4/c28-22-14-12-21(13-15-22)27-16-25(32-19-27)23(18-31-17-20-8-4-3-5-9-20)24(27)10-6-1-2-7-11-26(29)30/h1,3-6,8-9,12-15,23-25H,2,7,10-11,16-19H2,(H,29,30)/b6-1-/t23-,24-,25-,27-/m1/s1.
What are the key properties of (Z)-7-[(1R,4S,5R,6S)-4-(4-fluorophenyl)-6-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid?
(Z)-7-[(1R,4S,5R,6S)-4-(4-fluorophenyl)-6-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid has a molecular weight of 438.54 g/mol, XLogP of 5.52, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,4S,5R,6S)-4-(4-fluorophenyl)-6-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid is sourced from PubChem (CID 14675076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).