2-[(Z)-4-[(1S,2S,3R,4R)-3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]acetic acid

C21H32O5 — CID 70454949

IUPAC2-[(Z)-4-[(1S,2S,3R,4R)-3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]acetic acid
SMILESO=C(O)COC/C=C\C[C@H]1[C@@H](/C=C/C(O)C2CCCCC2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C21H32O5/c22-18(15-6-2-1-3-7-15)10-9-17-16(19-11-12-20(17)26-19)8-4-5-13-25-14-21(23)24/h4-5,9-10,15-20,22H,1-3,6-8,11-14H2,(H,23,24)/b5-4-,10-9+/t16-,17+,18?,19-,20+/m0/s1
InChIKeyHRNMOBLOQFMODP-OPKKJRHOSA-N
MW364.48 g/mol
LogP3.32
Rot. Bonds9

About 2-[(Z)-4-[(1S,2S,3R,4R)-3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]acetic acid

2-[(Z)-4-[(1S,2S,3R,4R)-3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]acetic acid (PubChem CID 70454949) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is 2-[(Z)-4-[(1S,2S,3R,4R)-3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]acetic acid.

Molecular Properties

Compound Name2-[(Z)-4-[(1S,2S,3R,4R)-3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]acetic acid
PubChem CID70454949
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name2-[(Z)-4-[(1S,2S,3R,4R)-3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]acetic acid
SMILESO=C(O)COC/C=C\C[C@H]1[C@@H](/C=C/C(O)C2CCCCC2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C21H32O5/c22-18(15-6-2-1-3-7-15)10-9-17-16(19-11-12-20(17)26-19)8-4-5-13-25-14-21(23)24/h4-5,9-10,15-20,22H,1-3,6-8,11-14H2,(H,23,24)/b5-4-,10-9+/t16-,17+,18?,19-,20+/m0/s1
InChIKeyHRNMOBLOQFMODP-OPKKJRHOSA-N
XLogP3.32
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(Z)-4-[(1S,2S,3R,4R)-3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]acetic acid with MolForge

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Related Compounds

2-[(Z)-4-[(1S,2S,3R,4R)-3-[(E)-3-cycloheptyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enyl]sulfanylacetic acid
CID 70454885
2-[3-[(E)-3-[(2R,3S,4S)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]prop-1-enyl]phenyl]acetic acid
CID 70510369
4-[[(2R,3S,4S)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid
CID 54463958
7-[(1S,2S,3R,4R)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54065316
(Z)-7-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70579205
(5Z)-7-[(1S,2S,3R,4R)-3-[(1E)-3-hydroxyhexa-1,5-dienyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid
CID 88704941
7-[(1S,2S,3R,4R)-3-(3-cyclohexyl-3-hydroxypropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid
CID 56631227
7-[(1S,2S,3R,4R)-3-(3-hydroxy-4-phenylpent-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid
CID 56611133
(Z)-7-[(1R,2S,3S,4S)-3-[(E)-4-cyclopentyl-3-oxobut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70449413
7-[(1S,2S,3R,4S)-3-[3-hydroxy-4-(4-hydroxyphenyl)pent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 57124646
4-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxy-4-phenylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid
CID 18597570
7-[(1R,2R,3S,4S)-3-[(2-cyclohexyl-2-hydroxyethyl)amino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54109481

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-4-[(1S,2S,3R,4R)-3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]acetic acid?
The IUPAC name of 2-[(Z)-4-[(1S,2S,3R,4R)-3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]acetic acid (CID 70454949) is 2-[(Z)-4-[(1S,2S,3R,4R)-3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]acetic acid.
What is the SMILES notation for 2-[(Z)-4-[(1S,2S,3R,4R)-3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]acetic acid?
The canonical SMILES for 2-[(Z)-4-[(1S,2S,3R,4R)-3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]acetic acid is O=C(O)COC/C=C\C[C@H]1[C@@H](/C=C/C(O)C2CCCCC2)[C@H]2CC[C@@H]1O2.
What is the InChIKey of 2-[(Z)-4-[(1S,2S,3R,4R)-3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]acetic acid?
The InChIKey is HRNMOBLOQFMODP-OPKKJRHOSA-N. The full InChI is InChI=1S/C21H32O5/c22-18(15-6-2-1-3-7-15)10-9-17-16(19-11-12-20(17)26-19)8-4-5-13-25-14-21(23)24/h4-5,9-10,15-20,22H,1-3,6-8,11-14H2,(H,23,24)/b5-4-,10-9+/t16-,17+,18?,19-,20+/m0/s1.
What are the key properties of 2-[(Z)-4-[(1S,2S,3R,4R)-3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]acetic acid?
2-[(Z)-4-[(1S,2S,3R,4R)-3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]acetic acid has a molecular weight of 364.48 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-4-[(1S,2S,3R,4R)-3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]acetic acid is sourced from PubChem (CID 70454949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).