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

C22H30O5 — CID 18597570

IUPAC4-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxy-4-phenylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid
SMILESO=C(O)CCCOCC[C@H]1[C@@H](/C=C/C(O)Cc2ccccc2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C22H30O5/c23-17(15-16-5-2-1-3-6-16)8-9-18-19(21-11-10-20(18)27-21)12-14-26-13-4-7-22(24)25/h1-3,5-6,8-9,17-21,23H,4,7,10-15H2,(H,24,25)/b9-8+/t17?,18-,19+,20-,21+/m1/s1
InChIKeyMIRFONGRYYNJHZ-KDNFWLILSA-N
MW374.48 g/mol
LogP3.21
Rot. Bonds11

About 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

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 (PubChem CID 18597570) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxy-4-phenylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid
PubChem CID18597570
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name4-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxy-4-phenylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid
SMILESO=C(O)CCCOCC[C@H]1[C@@H](/C=C/C(O)Cc2ccccc2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C22H30O5/c23-17(15-16-5-2-1-3-6-16)8-9-18-19(21-11-10-20(18)27-21)12-14-26-13-4-7-22(24)25/h1-3,5-6,8-9,17-21,23H,4,7,10-15H2,(H,24,25)/b9-8+/t17?,18-,19+,20-,21+/m1/s1
InChIKeyMIRFONGRYYNJHZ-KDNFWLILSA-N
XLogP3.21
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.21
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'}

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Related Compounds

3-[2-[(1S,2S,3R,4R)-3-(3-hydroxy-4,4-dimethyloct-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]propanoic acid
CID 54253501
(2E,5Z)-7-[(1R,2R,3S,4S)-3-[(E)-3-hydroxy-4-phenylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dien-3-ol
CID 70481532
4-[2-[(1S,2S,3R,4R)-3-(2-hydroxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid
CID 67903612
(Z)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopentyl]hept-5-enoic acid
CID 131880784
(Z)-7-[(1S,2R,3S,4R)-3-[(E,3S,4S)-3-hydroxy-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-4-enoic acid
CID 177428675
4-[2-[3-(3-hydroxy-4-phenoxybut-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
CID 70497646
methyl 4-[2-[(1R,2R,3R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]cyclopentyl]ethoxy]butanoate
CID 167027915
(E)-7-[3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxocyclohexyl]hept-5-enoic acid
CID 11531140
2-[(1S,2R,5S)-2-hydroxy-5-(3-hydroxy-4-phenylbut-1-enyl)cyclopentyl]acetic acid
CID 70561765
5-[[(1R,2S,3S,4S)-3-(3-hydroxy-4,4-dimethyloct-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanoic acid
CID 54203153
7-[3-[2-[(1S,2S,3R,4R)-3-(2-phenoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]heptanoic acid
CID 18598922
(5Z)-7-[(1S,2S,3R,4R)-3-(2-phenylmethoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid
CID 88675998

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CCCOCC[C@H]1[C@@H](/C=C/C(O)Cc2ccccc2)[C@H]2CC[C@@H]1O2.
What is the InChIKey of 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?
The InChIKey is MIRFONGRYYNJHZ-KDNFWLILSA-N. The full InChI is InChI=1S/C22H30O5/c23-17(15-16-5-2-1-3-6-16)8-9-18-19(21-11-10-20(18)27-21)12-14-26-13-4-7-22(24)25/h1-3,5-6,8-9,17-21,23H,4,7,10-15H2,(H,24,25)/b9-8+/t17?,18-,19+,20-,21+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 374.48 g/mol, XLogP of 3.21, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18597570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).