7-[(1S,2S,3S,4R)-3-(hex-2-ynoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

C20H30O4 — CID 54147344

IUPAC7-[(1S,2S,3S,4R)-3-(hex-2-ynoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESCCCC#CCOC[C@@H]1[C@H](CC=CCCCC(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C20H30O4/c1-2-3-4-9-14-23-15-17-16(18-12-13-19(17)24-18)10-7-5-6-8-11-20(21)22/h5,7,16-19H,2-3,6,8,10-15H2,1H3,(H,21,22)/t16-,17+,18-,19+/m0/s1
InChIKeyOFHYVBKUTSSRLZ-ZSYWTGECSA-N
MW334.46 g/mol
LogP3.80
Rot. Bonds10

About 7-[(1S,2S,3S,4R)-3-(hex-2-ynoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

7-[(1S,2S,3S,4R)-3-(hex-2-ynoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (PubChem CID 54147344) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 7-[(1S,2S,3S,4R)-3-(hex-2-ynoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1S,2S,3S,4R)-3-(hex-2-ynoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
PubChem CID54147344
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name7-[(1S,2S,3S,4R)-3-(hex-2-ynoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESCCCC#CCOC[C@@H]1[C@H](CC=CCCCC(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C20H30O4/c1-2-3-4-9-14-23-15-17-16(18-12-13-19(17)24-18)10-7-5-6-8-11-20(21)22/h5,7,16-19H,2-3,6,8,10-15H2,1H3,(H,21,22)/t16-,17+,18-,19+/m0/s1
InChIKeyOFHYVBKUTSSRLZ-ZSYWTGECSA-N
XLogP3.80
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.80
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-7-[(1R,2R,3S,4S)-3-[[(E)-hex-2-enoxy]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70490463
(Z)-7-[(1S,2R,3R,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70454420
(Z)-7-[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70352333
(Z)-7-[(1S,2S,3S,4R)-3-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 67875287
(Z)-7-[(1S,2S,3R,4R)-3-oct-5-enyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70591622
7-[(1R,2R,3R,4S)-3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54038465
7-[(1S,2S,3R,4R)-3-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54510753
7-[(1S,2S,3S,4S)-3-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54510752
7-[(1R,2R,3S,4S)-3-(methylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54220340
(2R)-7-[(1R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-methylhept-5-enoic acid
CID 57117528
7-[(1R,2S,3R,4S)-3-(3-hydroxyoct-1-ynyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54235165
7-[(1S,2S,3R,4R)-3-[4-(8-cyclohexyloct-5-ynoxy)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54279303

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2S,3S,4R)-3-(hex-2-ynoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The IUPAC name of 7-[(1S,2S,3S,4R)-3-(hex-2-ynoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (CID 54147344) is 7-[(1S,2S,3S,4R)-3-(hex-2-ynoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1S,2S,3S,4R)-3-(hex-2-ynoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The canonical SMILES for 7-[(1S,2S,3S,4R)-3-(hex-2-ynoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is CCCC#CCOC[C@@H]1[C@H](CC=CCCCC(=O)O)[C@@H]2CC[C@H]1O2.
What is the InChIKey of 7-[(1S,2S,3S,4R)-3-(hex-2-ynoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The InChIKey is OFHYVBKUTSSRLZ-ZSYWTGECSA-N. The full InChI is InChI=1S/C20H30O4/c1-2-3-4-9-14-23-15-17-16(18-12-13-19(17)24-18)10-7-5-6-8-11-20(21)22/h5,7,16-19H,2-3,6,8,10-15H2,1H3,(H,21,22)/t16-,17+,18-,19+/m0/s1.
What are the key properties of 7-[(1S,2S,3S,4R)-3-(hex-2-ynoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
7-[(1S,2S,3S,4R)-3-(hex-2-ynoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid has a molecular weight of 334.46 g/mol, XLogP of 3.80, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2S,3S,4R)-3-(hex-2-ynoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 54147344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).