[2-[5-(2-phenylethyl)tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate

C17H20N4O3 — CID 91056445

IUPAC[2-[5-(2-phenylethyl)tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
SMILESCC(=O)OCC1C=CCC(n2nnc(CCc3ccccc3)n2)O1
InChIInChI=1S/C17H20N4O3/c1-13(22)23-12-15-8-5-9-17(24-15)21-19-16(18-20-21)11-10-14-6-3-2-4-7-14/h2-8,15,17H,9-12H2,1H3
InChIKeyOMJKNKRGKSBECY-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.87
Rot. Bonds6

About [2-[5-(2-phenylethyl)tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate

[2-[5-(2-phenylethyl)tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate (PubChem CID 91056445) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is [2-[5-(2-phenylethyl)tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate.

Molecular Properties

Compound Name[2-[5-(2-phenylethyl)tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
PubChem CID91056445
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name[2-[5-(2-phenylethyl)tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
SMILESCC(=O)OCC1C=CCC(n2nnc(CCc3ccccc3)n2)O1
InChIInChI=1S/C17H20N4O3/c1-13(22)23-12-15-8-5-9-17(24-15)21-19-16(18-20-21)11-10-14-6-3-2-4-7-14/h2-8,15,17H,9-12H2,1H3
InChIKeyOMJKNKRGKSBECY-UHFFFAOYSA-N
XLogP1.87
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[5-(2-phenylethyl)tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The IUPAC name of [2-[5-(2-phenylethyl)tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate (CID 91056445) is [2-[5-(2-phenylethyl)tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate.
What is the SMILES notation for [2-[5-(2-phenylethyl)tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The canonical SMILES for [2-[5-(2-phenylethyl)tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate is CC(=O)OCC1C=CCC(n2nnc(CCc3ccccc3)n2)O1.
What is the InChIKey of [2-[5-(2-phenylethyl)tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The InChIKey is OMJKNKRGKSBECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-13(22)23-12-15-8-5-9-17(24-15)21-19-16(18-20-21)11-10-14-6-3-2-4-7-14/h2-8,15,17H,9-12H2,1H3.
What are the key properties of [2-[5-(2-phenylethyl)tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
[2-[5-(2-phenylethyl)tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate has a molecular weight of 328.37 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(2-phenylethyl)tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate is sourced from PubChem (CID 91056445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).