3-[(2R,3S)-2-tert-butyloxolan-3-yl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazole

C18H22N2O4 — CID 128884565

IUPAC3-[(2R,3S)-2-tert-butyloxolan-3-yl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazole
SMILESCC(C)(C)[C@@H]1OCC[C@H]1c1noc(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C18H22N2O4/c1-18(2,3)15-12(6-7-23-15)16-19-17(24-20-16)11-4-5-13-14(10-11)22-9-8-21-13/h4-5,10,12,15H,6-9H2,1-3H3/t12-,15-/m1/s1
InChIKeyKJDDLIWDAYHVBD-IUODEOHRSA-N
MW330.38 g/mol
LogP3.43
Rot. Bonds2

About 3-[(2R,3S)-2-tert-butyloxolan-3-yl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazole

3-[(2R,3S)-2-tert-butyloxolan-3-yl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazole (PubChem CID 128884565) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 3-[(2R,3S)-2-tert-butyloxolan-3-yl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(2R,3S)-2-tert-butyloxolan-3-yl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazole
PubChem CID128884565
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name3-[(2R,3S)-2-tert-butyloxolan-3-yl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazole
SMILESCC(C)(C)[C@@H]1OCC[C@H]1c1noc(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C18H22N2O4/c1-18(2,3)15-12(6-7-23-15)16-19-17(24-20-16)11-4-5-13-14(10-11)22-9-8-21-13/h4-5,10,12,15H,6-9H2,1-3H3/t12-,15-/m1/s1
InChIKeyKJDDLIWDAYHVBD-IUODEOHRSA-N
XLogP3.43
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S)-2-tert-butyloxolan-3-yl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(2R,3S)-2-tert-butyloxolan-3-yl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazole (CID 128884565) is 3-[(2R,3S)-2-tert-butyloxolan-3-yl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(2R,3S)-2-tert-butyloxolan-3-yl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(2R,3S)-2-tert-butyloxolan-3-yl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazole is CC(C)(C)[C@@H]1OCC[C@H]1c1noc(-c2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 3-[(2R,3S)-2-tert-butyloxolan-3-yl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazole?
The InChIKey is KJDDLIWDAYHVBD-IUODEOHRSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-18(2,3)15-12(6-7-23-15)16-19-17(24-20-16)11-4-5-13-14(10-11)22-9-8-21-13/h4-5,10,12,15H,6-9H2,1-3H3/t12-,15-/m1/s1.
What are the key properties of 3-[(2R,3S)-2-tert-butyloxolan-3-yl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazole?
3-[(2R,3S)-2-tert-butyloxolan-3-yl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazole has a molecular weight of 330.38 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3S)-2-tert-butyloxolan-3-yl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 128884565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).