(Z)-7-[(1R,2R,3S,4S)-3-[2-(3-phenylpropylsulfinyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

C24H34O4S — CID 70510239

IUPAC(Z)-7-[(1R,2R,3S,4S)-3-[2-(3-phenylpropylsulfinyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@@H]1[C@H](CCS(=O)CCCc2ccccc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C24H34O4S/c25-24(26)13-7-2-1-6-12-20-21(23-15-14-22(20)28-23)16-18-29(27)17-8-11-19-9-4-3-5-10-19/h1,3-6,9-10,20-23H,2,7-8,11-18H2,(H,25,26)/b6-1-/t20-,21+,22-,23+,29?/m1/s1
InChIKeyYKPJRAZXTHELGK-ZBUOMZRTSA-N
MW418.60 g/mol
LogP4.75
Rot. Bonds13

About (Z)-7-[(1R,2R,3S,4S)-3-[2-(3-phenylpropylsulfinyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

(Z)-7-[(1R,2R,3S,4S)-3-[2-(3-phenylpropylsulfinyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (PubChem CID 70510239) has the molecular formula C24H34O4S and a molecular weight of 418.60 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3S,4S)-3-[2-(3-phenylpropylsulfinyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3S,4S)-3-[2-(3-phenylpropylsulfinyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
PubChem CID70510239
Molecular FormulaC24H34O4S
Molecular Weight418.60 g/mol
Exact Mass418.22
IUPAC Name(Z)-7-[(1R,2R,3S,4S)-3-[2-(3-phenylpropylsulfinyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@@H]1[C@H](CCS(=O)CCCc2ccccc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C24H34O4S/c25-24(26)13-7-2-1-6-12-20-21(23-15-14-22(20)28-23)16-18-29(27)17-8-11-19-9-4-3-5-10-19/h1,3-6,9-10,20-23H,2,7-8,11-18H2,(H,25,26)/b6-1-/t20-,21+,22-,23+,29?/m1/s1
InChIKeyYKPJRAZXTHELGK-ZBUOMZRTSA-N
XLogP4.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.60
LogP ≤ 54.75
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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Related Compounds

(Z)-7-[(1R,2R,3R,4S)-3-[2-(benzenesulfinyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70509773
(Z)-7-[(1R,2R,3R,4S)-3-(3-phenylpropylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70509223
(Z)-7-[(1R,2R,3S,4S)-3-(2-phenylethylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70509213
(Z)-7-[(1S,2S,3S,4R)-3-[(3-phenylpropanoylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70430067
(Z)-7-[(1R,2R,3S,4S)-3-[2-(4-benzylsulfanylbutylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70488598
7-[(1R,2R,3S,4S)-3-[2-(4-benzylsulfanylbutylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54221820
7-[(1R,2R,3R,4S)-3-(benzylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54174167
7-[(1S,2S,3S,4R)-3-[[[2-(5-phenylpentanoylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 57134031
7-[(1R,2R,3R,4S)-3-(2-phenylethylcarbamoyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54268685
7-[(1R,2R,3S,4S)-3-(benzylsulfonylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54468717
(Z)-7-[(1S,2S,3S,4R)-3-[[(3-oxo-4-phenylbut-1-enyl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70486639
(Z)-7-[(1R,2R,3S,4S)-3-(octylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70510676

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3S,4S)-3-[2-(3-phenylpropylsulfinyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3S,4S)-3-[2-(3-phenylpropylsulfinyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (CID 70510239) is (Z)-7-[(1R,2R,3S,4S)-3-[2-(3-phenylpropylsulfinyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3S,4S)-3-[2-(3-phenylpropylsulfinyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3S,4S)-3-[2-(3-phenylpropylsulfinyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@@H]1[C@H](CCS(=O)CCCc2ccccc2)[C@@H]2CC[C@H]1O2.
What is the InChIKey of (Z)-7-[(1R,2R,3S,4S)-3-[2-(3-phenylpropylsulfinyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The InChIKey is YKPJRAZXTHELGK-ZBUOMZRTSA-N. The full InChI is InChI=1S/C24H34O4S/c25-24(26)13-7-2-1-6-12-20-21(23-15-14-22(20)28-23)16-18-29(27)17-8-11-19-9-4-3-5-10-19/h1,3-6,9-10,20-23H,2,7-8,11-18H2,(H,25,26)/b6-1-/t20-,21+,22-,23+,29?/m1/s1.
What are the key properties of (Z)-7-[(1R,2R,3S,4S)-3-[2-(3-phenylpropylsulfinyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3S,4S)-3-[2-(3-phenylpropylsulfinyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid has a molecular weight of 418.60 g/mol, XLogP of 4.75, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3S,4S)-3-[2-(3-phenylpropylsulfinyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 70510239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).