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

C23H32O3S — CID 70509223

IUPAC(Z)-7-[(1R,2R,3R,4S)-3-(3-phenylpropylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@@H]1[C@@H](CSCCCc2ccccc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C23H32O3S/c24-23(25)13-7-2-1-6-12-19-20(22-15-14-21(19)26-22)17-27-16-8-11-18-9-4-3-5-10-18/h1,3-6,9-10,19-22H,2,7-8,11-17H2,(H,24,25)/b6-1-/t19-,20-,21-,22+/m1/s1
InChIKeyZWHFCWWJHFZLIA-HOLITUDLSA-N
MW388.57 g/mol
LogP5.35
Rot. Bonds12

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

(Z)-7-[(1R,2R,3R,4S)-3-(3-phenylpropylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (PubChem CID 70509223) has the molecular formula C23H32O3S and a molecular weight of 388.57 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R,4S)-3-(3-phenylpropylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3R,4S)-3-(3-phenylpropylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
PubChem CID70509223
Molecular FormulaC23H32O3S
Molecular Weight388.57 g/mol
Exact Mass388.21
IUPAC Name(Z)-7-[(1R,2R,3R,4S)-3-(3-phenylpropylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@@H]1[C@@H](CSCCCc2ccccc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C23H32O3S/c24-23(25)13-7-2-1-6-12-19-20(22-15-14-21(19)26-22)17-27-16-8-11-18-9-4-3-5-10-18/h1,3-6,9-10,19-22H,2,7-8,11-17H2,(H,24,25)/b6-1-/t19-,20-,21-,22+/m1/s1
InChIKeyZWHFCWWJHFZLIA-HOLITUDLSA-N
XLogP5.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.57
LogP ≤ 55.35
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,3S,4S)-3-(2-phenylethylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70509213
7-[(1R,2R,3S,4S)-3-(8-phenyloct-5-ynylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54527828
7-[(1R,2R,3R,4S)-3-(benzylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54174167
7-[(1R,2R,3S,4S)-3-[2-(4-benzylsulfanylbutylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54221820
(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
(Z)-7-[(1R,2R,3S,4S)-3-(hexylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70509114
(Z)-7-[(1R,2R,3S,4S)-3-(but-3-enylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70482108
(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
(Z)-7-[(1S,2S,3S,4R)-3-[(3-phenylpropanoylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70430067
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

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3R,4S)-3-(3-phenylpropylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3R,4S)-3-(3-phenylpropylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (CID 70509223) is (Z)-7-[(1R,2R,3R,4S)-3-(3-phenylpropylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3R,4S)-3-(3-phenylpropylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3R,4S)-3-(3-phenylpropylsulfanylmethyl)-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](CSCCCc2ccccc2)[C@@H]2CC[C@H]1O2.
What is the InChIKey of (Z)-7-[(1R,2R,3R,4S)-3-(3-phenylpropylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The InChIKey is ZWHFCWWJHFZLIA-HOLITUDLSA-N. The full InChI is InChI=1S/C23H32O3S/c24-23(25)13-7-2-1-6-12-19-20(22-15-14-21(19)26-22)17-27-16-8-11-18-9-4-3-5-10-18/h1,3-6,9-10,19-22H,2,7-8,11-17H2,(H,24,25)/b6-1-/t19-,20-,21-,22+/m1/s1.
What are the key properties of (Z)-7-[(1R,2R,3R,4S)-3-(3-phenylpropylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3R,4S)-3-(3-phenylpropylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid has a molecular weight of 388.57 g/mol, XLogP of 5.35, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3R,4S)-3-(3-phenylpropylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 70509223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).