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

C22H25NO5 — CID 70485407

IUPAC(Z)-7-[(1S,2S,3S,4R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1[C@@H](CN2C(=O)c3ccccc3C2=O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C22H25NO5/c24-20(25)10-4-2-1-3-7-14-17(19-12-11-18(14)28-19)13-23-21(26)15-8-5-6-9-16(15)22(23)27/h1,3,5-6,8-9,14,17-19H,2,4,7,10-13H2,(H,24,25)/b3-1-/t14-,17+,18-,19+/m0/s1
InChIKeyGIYFWWNYXPZMJB-RFVJCGKMSA-N
MW383.44 g/mol
LogP3.28
Rot. Bonds8

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

(Z)-7-[(1S,2S,3S,4R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (PubChem CID 70485407) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is (Z)-7-[(1S,2S,3S,4R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1S,2S,3S,4R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
PubChem CID70485407
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name(Z)-7-[(1S,2S,3S,4R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1[C@@H](CN2C(=O)c3ccccc3C2=O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C22H25NO5/c24-20(25)10-4-2-1-3-7-14-17(19-12-11-18(14)28-19)13-23-21(26)15-8-5-6-9-16(15)22(23)27/h1,3,5-6,8-9,14,17-19H,2,4,7,10-13H2,(H,24,25)/b3-1-/t14-,17+,18-,19+/m0/s1
InChIKeyGIYFWWNYXPZMJB-RFVJCGKMSA-N
XLogP3.28
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.28
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': 'phthalimide', 'substructure': 'N/A'}

Analyze (Z)-7-[(1S,2S,3S,4R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid with MolForge

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Related Compounds

7-[(1R,2R,3R,4S)-3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54038465
7-[(1R,2R,3S,4S)-3-(benzylsulfonylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54468717
(Z)-7-[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70352333
7-[(1R,2R,3R,4S)-3-(benzylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54174167
(Z)-7-(1,3-dioxoisoindol-2-yl)hept-5-enoic acid
CID 67946768
7-[(1R,2S,3S,4S)-3-phenylsulfanyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54059802
(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-[(1R,2R,3R,4S)-3-[2-(benzenesulfinyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70509773
(Z)-7-[(1S,2S,3S,4R)-3-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 67875287
(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,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-[(phenylmethoxyamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 88645304

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S,2S,3S,4R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1S,2S,3S,4R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (CID 70485407) is (Z)-7-[(1S,2S,3S,4R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1S,2S,3S,4R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1S,2S,3S,4R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-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](CN2C(=O)c3ccccc3C2=O)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (Z)-7-[(1S,2S,3S,4R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The InChIKey is GIYFWWNYXPZMJB-RFVJCGKMSA-N. The full InChI is InChI=1S/C22H25NO5/c24-20(25)10-4-2-1-3-7-14-17(19-12-11-18(14)28-19)13-23-21(26)15-8-5-6-9-16(15)22(23)27/h1,3,5-6,8-9,14,17-19H,2,4,7,10-13H2,(H,24,25)/b3-1-/t14-,17+,18-,19+/m0/s1.
What are the key properties of (Z)-7-[(1S,2S,3S,4R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
(Z)-7-[(1S,2S,3S,4R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid has a molecular weight of 383.44 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1S,2S,3S,4R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 70485407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).