(Z)-7-[(1S,3R,4S,5S)-3-[(E)-5-phenylpent-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid

C23H30O4 — CID 142858559

IUPAC(Z)-7-[(1S,3R,4S,5S)-3-[(E)-5-phenylpent-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1[C@@H]2C[C@@H](O2)O[C@@H]1/C=C/CCCc1ccccc1
InChIInChI=1S/C23H30O4/c24-22(25)16-10-2-1-8-14-19-20(26-23-17-21(19)27-23)15-9-4-7-13-18-11-5-3-6-12-18/h1,3,5-6,8-9,11-12,15,19-21,23H,2,4,7,10,13-14,16-17H2,(H,24,25)/b8-1-,15-9+/t19-,20-,21+,23-/m1/s1
InChIKeyRIWRFMLOXAZCGM-SBOQRPOBSA-N
MW370.49 g/mol
LogP4.90
Rot. Bonds11

About (Z)-7-[(1S,3R,4S,5S)-3-[(E)-5-phenylpent-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid

(Z)-7-[(1S,3R,4S,5S)-3-[(E)-5-phenylpent-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid (PubChem CID 142858559) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is (Z)-7-[(1S,3R,4S,5S)-3-[(E)-5-phenylpent-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1S,3R,4S,5S)-3-[(E)-5-phenylpent-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid
PubChem CID142858559
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Name(Z)-7-[(1S,3R,4S,5S)-3-[(E)-5-phenylpent-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1[C@@H]2C[C@@H](O2)O[C@@H]1/C=C/CCCc1ccccc1
InChIInChI=1S/C23H30O4/c24-22(25)16-10-2-1-8-14-19-20(26-23-17-21(19)27-23)15-9-4-7-13-18-11-5-3-6-12-18/h1,3,5-6,8-9,11-12,15,19-21,23H,2,4,7,10,13-14,16-17H2,(H,24,25)/b8-1-,15-9+/t19-,20-,21+,23-/m1/s1
InChIKeyRIWRFMLOXAZCGM-SBOQRPOBSA-N
XLogP4.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.90
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 (Z)-7-[(1S,3R,4S,5S)-3-[(E)-5-phenylpent-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid with MolForge

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Related Compounds

(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
7-[(4S)-3-[(3S)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid
CID 90881718
(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,3S,4R,5R)-3-[(1E,3S,5E)-3-hydroxyocta-1,5-dienyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid
CID 50935421
(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,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
(E)-7-[(1R,3R)-3-hydroxy-5-oxo-2-[(E)-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 10177191
(Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 91885972
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-(benzylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54174167
7-[(1R,2R,3R,4S)-3-(2-phenylethylcarbamoyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54268685

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S,3R,4S,5S)-3-[(E)-5-phenylpent-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1S,3R,4S,5S)-3-[(E)-5-phenylpent-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid (CID 142858559) is (Z)-7-[(1S,3R,4S,5S)-3-[(E)-5-phenylpent-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1S,3R,4S,5S)-3-[(E)-5-phenylpent-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1S,3R,4S,5S)-3-[(E)-5-phenylpent-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@H]1[C@@H]2C[C@@H](O2)O[C@@H]1/C=C/CCCc1ccccc1.
What is the InChIKey of (Z)-7-[(1S,3R,4S,5S)-3-[(E)-5-phenylpent-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid?
The InChIKey is RIWRFMLOXAZCGM-SBOQRPOBSA-N. The full InChI is InChI=1S/C23H30O4/c24-22(25)16-10-2-1-8-14-19-20(26-23-17-21(19)27-23)15-9-4-7-13-18-11-5-3-6-12-18/h1,3,5-6,8-9,11-12,15,19-21,23H,2,4,7,10,13-14,16-17H2,(H,24,25)/b8-1-,15-9+/t19-,20-,21+,23-/m1/s1.
What are the key properties of (Z)-7-[(1S,3R,4S,5S)-3-[(E)-5-phenylpent-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid?
(Z)-7-[(1S,3R,4S,5S)-3-[(E)-5-phenylpent-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid has a molecular weight of 370.49 g/mol, XLogP of 4.90, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1S,3R,4S,5S)-3-[(E)-5-phenylpent-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid is sourced from PubChem (CID 142858559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).