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

C30H31NO4 — CID 67857360

IUPAC(Z)-7-[(1S,5S,6R)-6-[(4-cyanophenyl)methoxymethyl]-4-(2-phenylethynyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
SMILESN#Cc1ccc(COC[C@@H]2[C@@H]3CC(C#Cc4ccccc4)(CO3)[C@H]2C/C=C\CCCC(=O)O)cc1
InChIInChI=1S/C30H31NO4/c31-19-24-12-14-25(15-13-24)20-34-21-26-27(10-6-1-2-7-11-29(32)33)30(18-28(26)35-22-30)17-16-23-8-4-3-5-9-23/h1,3-6,8-9,12-15,26-28H,2,7,10-11,18,20-22H2,(H,32,33)/b6-1-/t26-,27-,28-,30?/m0/s1
InChIKeyRGUIKRLUUZCLJT-NYDRAJOOSA-N
MW469.58 g/mol
LogP5.35
Rot. Bonds10

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

(Z)-7-[(1S,5S,6R)-6-[(4-cyanophenyl)methoxymethyl]-4-(2-phenylethynyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid (PubChem CID 67857360) has the molecular formula C30H31NO4 and a molecular weight of 469.58 g/mol. Its IUPAC name is (Z)-7-[(1S,5S,6R)-6-[(4-cyanophenyl)methoxymethyl]-4-(2-phenylethynyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1S,5S,6R)-6-[(4-cyanophenyl)methoxymethyl]-4-(2-phenylethynyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
PubChem CID67857360
Molecular FormulaC30H31NO4
Molecular Weight469.58 g/mol
Exact Mass469.23
IUPAC Name(Z)-7-[(1S,5S,6R)-6-[(4-cyanophenyl)methoxymethyl]-4-(2-phenylethynyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
SMILESN#Cc1ccc(COC[C@@H]2[C@@H]3CC(C#Cc4ccccc4)(CO3)[C@H]2C/C=C\CCCC(=O)O)cc1
InChIInChI=1S/C30H31NO4/c31-19-24-12-14-25(15-13-24)20-34-21-26-27(10-6-1-2-7-11-29(32)33)30(18-28(26)35-22-30)17-16-23-8-4-3-5-9-23/h1,3-6,8-9,12-15,26-28H,2,7,10-11,18,20-22H2,(H,32,33)/b6-1-/t26-,27-,28-,30?/m0/s1
InChIKeyRGUIKRLUUZCLJT-NYDRAJOOSA-N
XLogP5.35
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-[(4-phenylphenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 57222868
7-[(1R,4S,5R,6S)-4-(2-phenylethyl)-6-[[3-(trifluoromethyl)phenyl]methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 57007973
2-[(Z)-4-[6-[(4-cyanophenyl)methoxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid
CID 67857753
7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-[(3-methylphenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 57021244
(Z)-7-[(1S,2S,3R,4R)-3-(phenylmethoxymethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70428810
(Z)-7-[(1S,2R,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoic acid
CID 70531921
(Z)-7-[(1S,2R,3R,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoic acid
CID 13218612
2-[(Z)-4-[4-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid
CID 67857358
(Z)-7-[(1R,2R,3S,4S)-3-[(phenylmethoxyamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 88645304
(Z)-7-[(1R,4S,5R,6R)-4-benzyl-6-[(E,3R)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 14675174
(Z)-7-[(1R,4S,5R,6R)-4-benzyl-6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 14675175
7-[(1R,2R,3R,4S)-3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54038465

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S,5S,6R)-6-[(4-cyanophenyl)methoxymethyl]-4-(2-phenylethynyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1S,5S,6R)-6-[(4-cyanophenyl)methoxymethyl]-4-(2-phenylethynyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid (CID 67857360) is (Z)-7-[(1S,5S,6R)-6-[(4-cyanophenyl)methoxymethyl]-4-(2-phenylethynyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1S,5S,6R)-6-[(4-cyanophenyl)methoxymethyl]-4-(2-phenylethynyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1S,5S,6R)-6-[(4-cyanophenyl)methoxymethyl]-4-(2-phenylethynyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid is N#Cc1ccc(COC[C@@H]2[C@@H]3CC(C#Cc4ccccc4)(CO3)[C@H]2C/C=C\CCCC(=O)O)cc1.
What is the InChIKey of (Z)-7-[(1S,5S,6R)-6-[(4-cyanophenyl)methoxymethyl]-4-(2-phenylethynyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid?
The InChIKey is RGUIKRLUUZCLJT-NYDRAJOOSA-N. The full InChI is InChI=1S/C30H31NO4/c31-19-24-12-14-25(15-13-24)20-34-21-26-27(10-6-1-2-7-11-29(32)33)30(18-28(26)35-22-30)17-16-23-8-4-3-5-9-23/h1,3-6,8-9,12-15,26-28H,2,7,10-11,18,20-22H2,(H,32,33)/b6-1-/t26-,27-,28-,30?/m0/s1.
What are the key properties of (Z)-7-[(1S,5S,6R)-6-[(4-cyanophenyl)methoxymethyl]-4-(2-phenylethynyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid?
(Z)-7-[(1S,5S,6R)-6-[(4-cyanophenyl)methoxymethyl]-4-(2-phenylethynyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid has a molecular weight of 469.58 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1S,5S,6R)-6-[(4-cyanophenyl)methoxymethyl]-4-(2-phenylethynyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid is sourced from PubChem (CID 67857360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).