5-[6-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enyl]-2H-tetrazole

C20H34N4O2 — CID 54182621

IUPAC5-[6-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enyl]-2H-tetrazole
SMILESCCCCCCOC[C@@H]1[C@H](CC=CCCCc2nn[nH]n2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C20H34N4O2/c1-2-3-4-9-14-25-15-17-16(18-12-13-19(17)26-18)10-7-5-6-8-11-20-21-23-24-22-20/h5,7,16-19H,2-4,6,8-15H2,1H3,(H,21,22,23,24)/t16-,17+,18-,19+/m0/s1
InChIKeyPCWOCXZYVKQIPK-ZSYWTGECSA-N
MW362.52 g/mol
LogP3.86
Rot. Bonds13

About 5-[6-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enyl]-2H-tetrazole

5-[6-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enyl]-2H-tetrazole (PubChem CID 54182621) has the molecular formula C20H34N4O2 and a molecular weight of 362.52 g/mol. Its IUPAC name is 5-[6-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[6-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enyl]-2H-tetrazole
PubChem CID54182621
Molecular FormulaC20H34N4O2
Molecular Weight362.52 g/mol
Exact Mass362.27
IUPAC Name5-[6-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enyl]-2H-tetrazole
SMILESCCCCCCOC[C@@H]1[C@H](CC=CCCCc2nn[nH]n2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C20H34N4O2/c1-2-3-4-9-14-25-15-17-16(18-12-13-19(17)26-18)10-7-5-6-8-11-20-21-23-24-22-20/h5,7,16-19H,2-4,6,8-15H2,1H3,(H,21,22,23,24)/t16-,17+,18-,19+/m0/s1
InChIKeyPCWOCXZYVKQIPK-ZSYWTGECSA-N
XLogP3.86
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 53.86
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-[6-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enyl]-2H-tetrazole?
The IUPAC name of 5-[6-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enyl]-2H-tetrazole (CID 54182621) is 5-[6-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enyl]-2H-tetrazole.
What is the SMILES notation for 5-[6-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enyl]-2H-tetrazole?
The canonical SMILES for 5-[6-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enyl]-2H-tetrazole is CCCCCCOC[C@@H]1[C@H](CC=CCCCc2nn[nH]n2)[C@@H]2CC[C@H]1O2.
What is the InChIKey of 5-[6-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enyl]-2H-tetrazole?
The InChIKey is PCWOCXZYVKQIPK-ZSYWTGECSA-N. The full InChI is InChI=1S/C20H34N4O2/c1-2-3-4-9-14-25-15-17-16(18-12-13-19(17)26-18)10-7-5-6-8-11-20-21-23-24-22-20/h5,7,16-19H,2-4,6,8-15H2,1H3,(H,21,22,23,24)/t16-,17+,18-,19+/m0/s1.
What are the key properties of 5-[6-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enyl]-2H-tetrazole?
5-[6-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enyl]-2H-tetrazole has a molecular weight of 362.52 g/mol, XLogP of 3.86, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enyl]-2H-tetrazole is sourced from PubChem (CID 54182621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).