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

C20H24O4 — CID 70453624

IUPAC(2E,5Z)-7-[(1S,2S,3S,4R)-3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid
SMILESO=C(O)/C=C/C/C=C\C[C@H]1[C@@H](COc2ccccc2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C20H24O4/c21-20(22)11-7-2-1-6-10-16-17(19-13-12-18(16)24-19)14-23-15-8-4-3-5-9-15/h1,3-9,11,16-19H,2,10,12-14H2,(H,21,22)/b6-1-,11-7+/t16-,17+,18-,19+/m0/s1
InChIKeyLNWPIGSYCMIZOE-OVXYDBHBSA-N
MW328.41 g/mol
LogP3.84
Rot. Bonds8

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

(2E,5Z)-7-[(1S,2S,3S,4R)-3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid (PubChem CID 70453624) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is (2E,5Z)-7-[(1S,2S,3S,4R)-3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid.

Molecular Properties

Compound Name(2E,5Z)-7-[(1S,2S,3S,4R)-3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid
PubChem CID70453624
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name(2E,5Z)-7-[(1S,2S,3S,4R)-3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid
SMILESO=C(O)/C=C/C/C=C\C[C@H]1[C@@H](COc2ccccc2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C20H24O4/c21-20(22)11-7-2-1-6-10-16-17(19-13-12-18(16)24-19)14-23-15-8-4-3-5-9-15/h1,3-9,11,16-19H,2,10,12-14H2,(H,21,22)/b6-1-,11-7+/t16-,17+,18-,19+/m0/s1
InChIKeyLNWPIGSYCMIZOE-OVXYDBHBSA-N
XLogP3.84
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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
(2E,5Z)-7-[(1S,2S,3R,4R)-3-(3-hydroxy-3-phenylpropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid
CID 70458443
2-[3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanethiol
CID 139686474
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
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
(Z)-7-[(1S,2S,3S,4R)-3-(phenylmethoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-en-1-ol
CID 70454822
7-[(1R,2R,3R,4S)-3-(2-phenylethylcarbamoyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54268685
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-[[methyl(phenoxycarbonyl)hydrazinylidene]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70535263
(2Z,5E)-7-[(2R)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hepta-2,5-dienoic acid
CID 6435211
(E)-4-[[(1S,2R,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]but-2-enoic acid
CID 18599947
7-[(1S,2S,3S,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54491700

Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-7-[(1S,2S,3S,4R)-3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid?
The IUPAC name of (2E,5Z)-7-[(1S,2S,3S,4R)-3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid (CID 70453624) is (2E,5Z)-7-[(1S,2S,3S,4R)-3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid.
What is the SMILES notation for (2E,5Z)-7-[(1S,2S,3S,4R)-3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid?
The canonical SMILES for (2E,5Z)-7-[(1S,2S,3S,4R)-3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid is O=C(O)/C=C/C/C=C\C[C@H]1[C@@H](COc2ccccc2)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (2E,5Z)-7-[(1S,2S,3S,4R)-3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid?
The InChIKey is LNWPIGSYCMIZOE-OVXYDBHBSA-N. The full InChI is InChI=1S/C20H24O4/c21-20(22)11-7-2-1-6-10-16-17(19-13-12-18(16)24-19)14-23-15-8-4-3-5-9-15/h1,3-9,11,16-19H,2,10,12-14H2,(H,21,22)/b6-1-,11-7+/t16-,17+,18-,19+/m0/s1.
What are the key properties of (2E,5Z)-7-[(1S,2S,3S,4R)-3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid?
(2E,5Z)-7-[(1S,2S,3S,4R)-3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid has a molecular weight of 328.41 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z)-7-[(1S,2S,3S,4R)-3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid is sourced from PubChem (CID 70453624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).