5-[7-[(1R,2R,3R,4S)-3-(propoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enyl]-2H-tetrazole

C18H30N4O2 — CID 54285392

IUPAC5-[7-[(1R,2R,3R,4S)-3-(propoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enyl]-2H-tetrazole
SMILESCCCOC[C@H]1[C@@H](CC=CCCCCc2nn[nH]n2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C18H30N4O2/c1-2-12-23-13-15-14(16-10-11-17(15)24-16)8-6-4-3-5-7-9-18-19-21-22-20-18/h4,6,14-17H,2-3,5,7-13H2,1H3,(H,19,20,21,22)/t14-,15+,16-,17+/m1/s1
InChIKeyRTSGUQZZDDKLKK-TWMKSMIVSA-N
MW334.46 g/mol
LogP3.08
Rot. Bonds11

About 5-[7-[(1R,2R,3R,4S)-3-(propoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enyl]-2H-tetrazole

5-[7-[(1R,2R,3R,4S)-3-(propoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enyl]-2H-tetrazole (PubChem CID 54285392) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 5-[7-[(1R,2R,3R,4S)-3-(propoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[7-[(1R,2R,3R,4S)-3-(propoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enyl]-2H-tetrazole
PubChem CID54285392
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name5-[7-[(1R,2R,3R,4S)-3-(propoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enyl]-2H-tetrazole
SMILESCCCOC[C@H]1[C@@H](CC=CCCCCc2nn[nH]n2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C18H30N4O2/c1-2-12-23-13-15-14(16-10-11-17(15)24-16)8-6-4-3-5-7-9-18-19-21-22-20-18/h4,6,14-17H,2-3,5,7-13H2,1H3,(H,19,20,21,22)/t14-,15+,16-,17+/m1/s1
InChIKeyRTSGUQZZDDKLKK-TWMKSMIVSA-N
XLogP3.08
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[7-[(1R,2R,3R,4S)-3-(propoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enyl]-2H-tetrazole?
The IUPAC name of 5-[7-[(1R,2R,3R,4S)-3-(propoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enyl]-2H-tetrazole (CID 54285392) is 5-[7-[(1R,2R,3R,4S)-3-(propoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enyl]-2H-tetrazole.
What is the SMILES notation for 5-[7-[(1R,2R,3R,4S)-3-(propoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enyl]-2H-tetrazole?
The canonical SMILES for 5-[7-[(1R,2R,3R,4S)-3-(propoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enyl]-2H-tetrazole is CCCOC[C@H]1[C@@H](CC=CCCCCc2nn[nH]n2)[C@H]2CC[C@@H]1O2.
What is the InChIKey of 5-[7-[(1R,2R,3R,4S)-3-(propoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enyl]-2H-tetrazole?
The InChIKey is RTSGUQZZDDKLKK-TWMKSMIVSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-2-12-23-13-15-14(16-10-11-17(15)24-16)8-6-4-3-5-7-9-18-19-21-22-20-18/h4,6,14-17H,2-3,5,7-13H2,1H3,(H,19,20,21,22)/t14-,15+,16-,17+/m1/s1.
What are the key properties of 5-[7-[(1R,2R,3R,4S)-3-(propoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enyl]-2H-tetrazole?
5-[7-[(1R,2R,3R,4S)-3-(propoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enyl]-2H-tetrazole has a molecular weight of 334.46 g/mol, XLogP of 3.08, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[(1R,2R,3R,4S)-3-(propoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enyl]-2H-tetrazole is sourced from PubChem (CID 54285392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).