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

C21H34N4O2 — CID 70432293

IUPAC5-[(Z)-6-[(1S,2S,3S,4R)-3-(cycloheptyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enyl]-2H-tetrazole
SMILESC(=C\C[C@H]1[C@@H](COC2CCCCCC2)[C@H]2CC[C@@H]1O2)\CCCc1nn[nH]n1
InChIInChI=1S/C21H34N4O2/c1-2-6-10-16(9-5-1)26-15-18-17(19-13-14-20(18)27-19)11-7-3-4-8-12-21-22-24-25-23-21/h3,7,16-20H,1-2,4-6,8-15H2,(H,22,23,24,25)/b7-3-/t17-,18+,19-,20+/m0/s1
InChIKeyMUSLQBYBSSFCRR-OXOQLEMZSA-N
MW374.53 g/mol
LogP4.00
Rot. Bonds9

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

5-[(Z)-6-[(1S,2S,3S,4R)-3-(cycloheptyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enyl]-2H-tetrazole (PubChem CID 70432293) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is 5-[(Z)-6-[(1S,2S,3S,4R)-3-(cycloheptyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[(Z)-6-[(1S,2S,3S,4R)-3-(cycloheptyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enyl]-2H-tetrazole
PubChem CID70432293
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC Name5-[(Z)-6-[(1S,2S,3S,4R)-3-(cycloheptyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enyl]-2H-tetrazole
SMILESC(=C\C[C@H]1[C@@H](COC2CCCCCC2)[C@H]2CC[C@@H]1O2)\CCCc1nn[nH]n1
InChIInChI=1S/C21H34N4O2/c1-2-6-10-16(9-5-1)26-15-18-17(19-13-14-20(18)27-19)11-7-3-4-8-12-21-22-24-25-23-21/h3,7,16-20H,1-2,4-6,8-15H2,(H,22,23,24,25)/b7-3-/t17-,18+,19-,20+/m0/s1
InChIKeyMUSLQBYBSSFCRR-OXOQLEMZSA-N
XLogP4.00
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 54.00
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'}

Analyze 5-[(Z)-6-[(1S,2S,3S,4R)-3-(cycloheptyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enyl]-2H-tetrazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-6-[(1S,2S,3S,4R)-3-(cycloheptyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enyl]-2H-tetrazole?
The IUPAC name of 5-[(Z)-6-[(1S,2S,3S,4R)-3-(cycloheptyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enyl]-2H-tetrazole (CID 70432293) is 5-[(Z)-6-[(1S,2S,3S,4R)-3-(cycloheptyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enyl]-2H-tetrazole.
What is the SMILES notation for 5-[(Z)-6-[(1S,2S,3S,4R)-3-(cycloheptyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enyl]-2H-tetrazole?
The canonical SMILES for 5-[(Z)-6-[(1S,2S,3S,4R)-3-(cycloheptyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enyl]-2H-tetrazole is C(=C\C[C@H]1[C@@H](COC2CCCCCC2)[C@H]2CC[C@@H]1O2)\CCCc1nn[nH]n1.
What is the InChIKey of 5-[(Z)-6-[(1S,2S,3S,4R)-3-(cycloheptyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enyl]-2H-tetrazole?
The InChIKey is MUSLQBYBSSFCRR-OXOQLEMZSA-N. The full InChI is InChI=1S/C21H34N4O2/c1-2-6-10-16(9-5-1)26-15-18-17(19-13-14-20(18)27-19)11-7-3-4-8-12-21-22-24-25-23-21/h3,7,16-20H,1-2,4-6,8-15H2,(H,22,23,24,25)/b7-3-/t17-,18+,19-,20+/m0/s1.
What are the key properties of 5-[(Z)-6-[(1S,2S,3S,4R)-3-(cycloheptyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enyl]-2H-tetrazole?
5-[(Z)-6-[(1S,2S,3S,4R)-3-(cycloheptyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enyl]-2H-tetrazole has a molecular weight of 374.53 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-6-[(1S,2S,3S,4R)-3-(cycloheptyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enyl]-2H-tetrazole is sourced from PubChem (CID 70432293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).