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

C15H24N4O2 — CID 54407655

IUPAC5-[6-[(1S,2S,3S,4R)-3-(methoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enyl]-2H-tetrazole
SMILESCOC[C@@H]1[C@H](CC=CCCCc2nn[nH]n2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C15H24N4O2/c1-20-10-12-11(13-8-9-14(12)21-13)6-4-2-3-5-7-15-16-18-19-17-15/h2,4,11-14H,3,5-10H2,1H3,(H,16,17,18,19)/t11-,12+,13-,14+/m0/s1
InChIKeyVRWCDPJRCFIFEM-RFQIPJPRSA-N
MW292.38 g/mol
LogP1.91
Rot. Bonds8

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

5-[6-[(1S,2S,3S,4R)-3-(methoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enyl]-2H-tetrazole (PubChem CID 54407655) has the molecular formula C15H24N4O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is 5-[6-[(1S,2S,3S,4R)-3-(methoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[6-[(1S,2S,3S,4R)-3-(methoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enyl]-2H-tetrazole
PubChem CID54407655
Molecular FormulaC15H24N4O2
Molecular Weight292.38 g/mol
Exact Mass292.19
IUPAC Name5-[6-[(1S,2S,3S,4R)-3-(methoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enyl]-2H-tetrazole
SMILESCOC[C@@H]1[C@H](CC=CCCCc2nn[nH]n2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C15H24N4O2/c1-20-10-12-11(13-8-9-14(12)21-13)6-4-2-3-5-7-15-16-18-19-17-15/h2,4,11-14H,3,5-10H2,1H3,(H,16,17,18,19)/t11-,12+,13-,14+/m0/s1
InChIKeyVRWCDPJRCFIFEM-RFQIPJPRSA-N
XLogP1.91
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.91
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-(methoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enyl]-2H-tetrazole?
The IUPAC name of 5-[6-[(1S,2S,3S,4R)-3-(methoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enyl]-2H-tetrazole (CID 54407655) is 5-[6-[(1S,2S,3S,4R)-3-(methoxymethyl)-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-(methoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enyl]-2H-tetrazole?
The canonical SMILES for 5-[6-[(1S,2S,3S,4R)-3-(methoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enyl]-2H-tetrazole is COC[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-(methoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enyl]-2H-tetrazole?
The InChIKey is VRWCDPJRCFIFEM-RFQIPJPRSA-N. The full InChI is InChI=1S/C15H24N4O2/c1-20-10-12-11(13-8-9-14(12)21-13)6-4-2-3-5-7-15-16-18-19-17-15/h2,4,11-14H,3,5-10H2,1H3,(H,16,17,18,19)/t11-,12+,13-,14+/m0/s1.
What are the key properties of 5-[6-[(1S,2S,3S,4R)-3-(methoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enyl]-2H-tetrazole?
5-[6-[(1S,2S,3S,4R)-3-(methoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enyl]-2H-tetrazole has a molecular weight of 292.38 g/mol, XLogP of 1.91, 8 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-(methoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enyl]-2H-tetrazole is sourced from PubChem (CID 54407655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).