(Z)-7-[(1R,4S,5R,6S)-6-[(3-fluorophenyl)methoxymethyl]-4-(2-phenylethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid

C29H35FO4 — CID 14675300

IUPAC(Z)-7-[(1R,4S,5R,6S)-6-[(3-fluorophenyl)methoxymethyl]-4-(2-phenylethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@@H]1[C@@H](COCc2cccc(F)c2)[C@H]2C[C@]1(CCc1ccccc1)CO2
InChIInChI=1S/C29H35FO4/c30-24-12-8-11-23(17-24)19-33-20-25-26(13-6-1-2-7-14-28(31)32)29(18-27(25)34-21-29)16-15-22-9-4-3-5-10-22/h1,3-6,8-12,17,25-27H,2,7,13-16,18-21H2,(H,31,32)/b6-1-/t25-,26-,27-,29-/m1/s1
InChIKeyTYAHMFLPFBCBNM-MYDSSZLISA-N
MW466.59 g/mol
LogP6.20
Rot. Bonds13

About (Z)-7-[(1R,4S,5R,6S)-6-[(3-fluorophenyl)methoxymethyl]-4-(2-phenylethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid

(Z)-7-[(1R,4S,5R,6S)-6-[(3-fluorophenyl)methoxymethyl]-4-(2-phenylethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid (PubChem CID 14675300) has the molecular formula C29H35FO4 and a molecular weight of 466.59 g/mol. Its IUPAC name is (Z)-7-[(1R,4S,5R,6S)-6-[(3-fluorophenyl)methoxymethyl]-4-(2-phenylethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,4S,5R,6S)-6-[(3-fluorophenyl)methoxymethyl]-4-(2-phenylethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
PubChem CID14675300
Molecular FormulaC29H35FO4
Molecular Weight466.59 g/mol
Exact Mass466.25
IUPAC Name(Z)-7-[(1R,4S,5R,6S)-6-[(3-fluorophenyl)methoxymethyl]-4-(2-phenylethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@@H]1[C@@H](COCc2cccc(F)c2)[C@H]2C[C@]1(CCc1ccccc1)CO2
InChIInChI=1S/C29H35FO4/c30-24-12-8-11-23(17-24)19-33-20-25-26(13-6-1-2-7-14-28(31)32)29(18-27(25)34-21-29)16-15-22-9-4-3-5-10-22/h1,3-6,8-12,17,25-27H,2,7,13-16,18-21H2,(H,31,32)/b6-1-/t25-,26-,27-,29-/m1/s1
InChIKeyTYAHMFLPFBCBNM-MYDSSZLISA-N
XLogP6.20
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 56.20
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 (Z)-7-[(1R,4S,5R,6S)-6-[(3-fluorophenyl)methoxymethyl]-4-(2-phenylethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,4S,5R,6S)-6-[(3-fluorophenyl)methoxymethyl]-4-(2-phenylethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid (CID 14675300) is (Z)-7-[(1R,4S,5R,6S)-6-[(3-fluorophenyl)methoxymethyl]-4-(2-phenylethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,4S,5R,6S)-6-[(3-fluorophenyl)methoxymethyl]-4-(2-phenylethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,4S,5R,6S)-6-[(3-fluorophenyl)methoxymethyl]-4-(2-phenylethyl)-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](COCc2cccc(F)c2)[C@H]2C[C@]1(CCc1ccccc1)CO2.
What is the InChIKey of (Z)-7-[(1R,4S,5R,6S)-6-[(3-fluorophenyl)methoxymethyl]-4-(2-phenylethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid?
The InChIKey is TYAHMFLPFBCBNM-MYDSSZLISA-N. The full InChI is InChI=1S/C29H35FO4/c30-24-12-8-11-23(17-24)19-33-20-25-26(13-6-1-2-7-14-28(31)32)29(18-27(25)34-21-29)16-15-22-9-4-3-5-10-22/h1,3-6,8-12,17,25-27H,2,7,13-16,18-21H2,(H,31,32)/b6-1-/t25-,26-,27-,29-/m1/s1.
What are the key properties of (Z)-7-[(1R,4S,5R,6S)-6-[(3-fluorophenyl)methoxymethyl]-4-(2-phenylethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid?
(Z)-7-[(1R,4S,5R,6S)-6-[(3-fluorophenyl)methoxymethyl]-4-(2-phenylethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid has a molecular weight of 466.59 g/mol, XLogP of 6.20, 13 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)-6-[(3-fluorophenyl)methoxymethyl]-4-(2-phenylethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid is sourced from PubChem (CID 14675300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).