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

C30H35F3O4 — CID 57007973

IUPAC7-[(1R,4S,5R,6S)-4-(2-phenylethyl)-6-[[3-(trifluoromethyl)phenyl]methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@@H]1[C@@H](COCc2cccc(C(F)(F)F)c2)[C@H]2C[C@]1(CCc1ccccc1)CO2
InChIInChI=1S/C30H35F3O4/c31-30(32,33)24-12-8-11-23(17-24)19-36-20-25-26(13-6-1-2-7-14-28(34)35)29(18-27(25)37-21-29)16-15-22-9-4-3-5-10-22/h1,3-6,8-12,17,25-27H,2,7,13-16,18-21H2,(H,34,35)/t25-,26-,27-,29-/m1/s1
InChIKeyYDFWJYIOCCKAKY-LTGLEFCMSA-N
MW516.60 g/mol
LogP7.08
Rot. Bonds13

About 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

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 (PubChem CID 57007973) has the molecular formula C30H35F3O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(1R,4S,5R,6S)-4-(2-phenylethyl)-6-[[3-(trifluoromethyl)phenyl]methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
PubChem CID57007973
Molecular FormulaC30H35F3O4
Molecular Weight516.60 g/mol
Exact Mass516.25
IUPAC Name7-[(1R,4S,5R,6S)-4-(2-phenylethyl)-6-[[3-(trifluoromethyl)phenyl]methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@@H]1[C@@H](COCc2cccc(C(F)(F)F)c2)[C@H]2C[C@]1(CCc1ccccc1)CO2
InChIInChI=1S/C30H35F3O4/c31-30(32,33)24-12-8-11-23(17-24)19-36-20-25-26(13-6-1-2-7-14-28(34)35)29(18-27(25)37-21-29)16-15-22-9-4-3-5-10-22/h1,3-6,8-12,17,25-27H,2,7,13-16,18-21H2,(H,34,35)/t25-,26-,27-,29-/m1/s1
InChIKeyYDFWJYIOCCKAKY-LTGLEFCMSA-N
XLogP7.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 57.08
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 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 with MolForge

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Related Compounds

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
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
(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
prop-2-enyl (Z)-7-[(1R,3R,5R)-5-chloro-3-(oxan-2-yloxy)-2-[[3-(trifluoromethyl)phenyl]methoxymethyl]cyclopentyl]hept-5-enoate
CID 143895199
(Z)-7-[(1S,2S,3R,4R)-3-(phenylmethoxymethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70428810
(E)-7-[3,5-dihydroxy-2-[2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoic acid
CID 20655966
(Z)-7-[(1S)-3,5-dihydroxy-2-[2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoic acid
CID 59955345
(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
(Z)-7-[(1S,3R,4S,5S)-3-[(E)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid
CID 142858566
(Z)-7-[(3R,4S)-4-(2-phenylethoxymethyl)oxolan-3-yl]hept-5-enoic acid
CID 70399996
(5Z,8Z)-10-[(2R,3S)-3-[(Z)-but-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid;(5Z,8Z)-10-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid;(5Z,8Z)-10-[(2R,3S)-3-[(Z)-5-phenylpent-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid;(5Z,8Z)-10-[(2R,3S)-3-[(Z)-4-[3-(trifluoromethyl)phenoxy]but-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid
CID 162127715

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CCCC=CC[C@@H]1[C@@H](COCc2cccc(C(F)(F)F)c2)[C@H]2C[C@]1(CCc1ccccc1)CO2.
What is the InChIKey of 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?
The InChIKey is YDFWJYIOCCKAKY-LTGLEFCMSA-N. The full InChI is InChI=1S/C30H35F3O4/c31-30(32,33)24-12-8-11-23(17-24)19-36-20-25-26(13-6-1-2-7-14-28(34)35)29(18-27(25)37-21-29)16-15-22-9-4-3-5-10-22/h1,3-6,8-12,17,25-27H,2,7,13-16,18-21H2,(H,34,35)/t25-,26-,27-,29-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 516.60 g/mol, XLogP of 7.08, 13 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-(2-phenylethyl)-6-[[3-(trifluoromethyl)phenyl]methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid is sourced from PubChem (CID 57007973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).