(5Z)-7-[(1S,2S,3R,4R)-3-(2-phenylmethoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid

C22H28O4 — CID 88675998

IUPAC(5Z)-7-[(1S,2S,3R,4R)-3-(2-phenylmethoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid
SMILESO=C(O)CC=C/C=C\C[C@H]1[C@@H](CCOCc2ccccc2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C22H28O4/c23-22(24)11-7-2-1-6-10-18-19(21-13-12-20(18)26-21)14-15-25-16-17-8-4-3-5-9-17/h1-9,18-21H,10-16H2,(H,23,24)/b6-1-,7-2?/t18-,19+,20-,21+/m0/s1
InChIKeySZMDTAYHMHJJAK-PTNBIDTHSA-N
MW356.46 g/mol
LogP4.36
Rot. Bonds10

About (5Z)-7-[(1S,2S,3R,4R)-3-(2-phenylmethoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid

(5Z)-7-[(1S,2S,3R,4R)-3-(2-phenylmethoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid (PubChem CID 88675998) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is (5Z)-7-[(1S,2S,3R,4R)-3-(2-phenylmethoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid.

Molecular Properties

Compound Name(5Z)-7-[(1S,2S,3R,4R)-3-(2-phenylmethoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid
PubChem CID88675998
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name(5Z)-7-[(1S,2S,3R,4R)-3-(2-phenylmethoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid
SMILESO=C(O)CC=C/C=C\C[C@H]1[C@@H](CCOCc2ccccc2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C22H28O4/c23-22(24)11-7-2-1-6-10-18-19(21-13-12-20(18)26-21)14-15-25-16-17-8-4-3-5-9-17/h1-9,18-21H,10-16H2,(H,23,24)/b6-1-,7-2?/t18-,19+,20-,21+/m0/s1
InChIKeySZMDTAYHMHJJAK-PTNBIDTHSA-N
XLogP4.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-2,2-dimethyl-7-[(1R,2R,3S,4S)-3-(2-phenylmethoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide
CID 54393506
(5Z)-7-[(1S,2S,3R,4R)-3-(4-hexoxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid
CID 88676002
(5Z)-7-[(1R,2R,3S,4S)-3-(4-hexoxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid
CID 88676039
(5Z)-7-[(1S,2S,3R,4R)-3-(cyclohexylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid
CID 88675904
(Z)-7-[(1R,2R,3S,4S)-3-[(phenylmethoxyamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 88645304
(Z)-7-[(1S,2S,3S,4R)-3-(phenylmethoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-en-1-ol
CID 70454822
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
ethyl (2E,4E)-8-phenylmethoxyocta-2,4-dienoate
CID 11097751
[(2S,3S,4R)-4,5-dihydroxy-3-(2-phenylmethoxyethyl)oxolan-2-yl]methyl benzoate
CID 155766264
7-[(1R,2R,3S,4S)-3-[2-(4-benzylsulfanylbutylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54221820
benzyl N-[[(1S,2R,3R,4R)-3-(7-hydroxyhept-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]carbamate
CID 54235471
(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

Frequently Asked Questions

What is the IUPAC name of (5Z)-7-[(1S,2S,3R,4R)-3-(2-phenylmethoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid?
The IUPAC name of (5Z)-7-[(1S,2S,3R,4R)-3-(2-phenylmethoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid (CID 88675998) is (5Z)-7-[(1S,2S,3R,4R)-3-(2-phenylmethoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid.
What is the SMILES notation for (5Z)-7-[(1S,2S,3R,4R)-3-(2-phenylmethoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid?
The canonical SMILES for (5Z)-7-[(1S,2S,3R,4R)-3-(2-phenylmethoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid is O=C(O)CC=C/C=C\C[C@H]1[C@@H](CCOCc2ccccc2)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (5Z)-7-[(1S,2S,3R,4R)-3-(2-phenylmethoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid?
The InChIKey is SZMDTAYHMHJJAK-PTNBIDTHSA-N. The full InChI is InChI=1S/C22H28O4/c23-22(24)11-7-2-1-6-10-18-19(21-13-12-20(18)26-21)14-15-25-16-17-8-4-3-5-9-17/h1-9,18-21H,10-16H2,(H,23,24)/b6-1-,7-2?/t18-,19+,20-,21+/m0/s1.
What are the key properties of (5Z)-7-[(1S,2S,3R,4R)-3-(2-phenylmethoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid?
(5Z)-7-[(1S,2S,3R,4R)-3-(2-phenylmethoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid has a molecular weight of 356.46 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-7-[(1S,2S,3R,4R)-3-(2-phenylmethoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid is sourced from PubChem (CID 88675998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).