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

C27H30F2O4 — CID 57286145

IUPAC7-[(1R,4S,5R,6S)-4-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@@H]1[C@@H](COCc2ccc(F)cc2)[C@H]2C[C@]1(c1ccc(F)cc1)CO2
InChIInChI=1S/C27H30F2O4/c28-21-11-7-19(8-12-21)16-32-17-23-24(5-3-1-2-4-6-26(30)31)27(15-25(23)33-18-27)20-9-13-22(29)14-10-20/h1,3,7-14,23-25H,2,4-6,15-18H2,(H,30,31)/t23-,24-,25-,27-/m1/s1
InChIKeyUGALKXXEYZTUBM-DLGLWYJGSA-N
MW456.53 g/mol
LogP5.66
Rot. Bonds11

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

7-[(1R,4S,5R,6S)-4-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid (PubChem CID 57286145) has the molecular formula C27H30F2O4 and a molecular weight of 456.53 g/mol. Its IUPAC name is 7-[(1R,4S,5R,6S)-4-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,4S,5R,6S)-4-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
PubChem CID57286145
Molecular FormulaC27H30F2O4
Molecular Weight456.53 g/mol
Exact Mass456.21
IUPAC Name7-[(1R,4S,5R,6S)-4-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@@H]1[C@@H](COCc2ccc(F)cc2)[C@H]2C[C@]1(c1ccc(F)cc1)CO2
InChIInChI=1S/C27H30F2O4/c28-21-11-7-19(8-12-21)16-32-17-23-24(5-3-1-2-4-6-26(30)31)27(15-25(23)33-18-27)20-9-13-22(29)14-10-20/h1,3,7-14,23-25H,2,4-6,15-18H2,(H,30,31)/t23-,24-,25-,27-/m1/s1
InChIKeyUGALKXXEYZTUBM-DLGLWYJGSA-N
XLogP5.66
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.53
LogP ≤ 55.66
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'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,4S,5R,6S)-4-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,4S,5R,6S)-4-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid (CID 57286145) is 7-[(1R,4S,5R,6S)-4-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,4S,5R,6S)-4-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,4S,5R,6S)-4-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid is O=C(O)CCCC=CC[C@@H]1[C@@H](COCc2ccc(F)cc2)[C@H]2C[C@]1(c1ccc(F)cc1)CO2.
What is the InChIKey of 7-[(1R,4S,5R,6S)-4-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid?
The InChIKey is UGALKXXEYZTUBM-DLGLWYJGSA-N. The full InChI is InChI=1S/C27H30F2O4/c28-21-11-7-19(8-12-21)16-32-17-23-24(5-3-1-2-4-6-26(30)31)27(15-25(23)33-18-27)20-9-13-22(29)14-10-20/h1,3,7-14,23-25H,2,4-6,15-18H2,(H,30,31)/t23-,24-,25-,27-/m1/s1.
What are the key properties of 7-[(1R,4S,5R,6S)-4-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid?
7-[(1R,4S,5R,6S)-4-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid has a molecular weight of 456.53 g/mol, XLogP of 5.66, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,4S,5R,6S)-4-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid is sourced from PubChem (CID 57286145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).