2-[3-[(2S,3R)-2-tert-butyloxolan-3-yl]-1,2,4-oxadiazol-5-yl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

C21H26N2O3 — CID 164633776

IUPAC2-[3-[(2S,3R)-2-tert-butyloxolan-3-yl]-1,2,4-oxadiazol-5-yl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
SMILESCC(C)(C)[C@H]1OCC[C@@H]1c1noc(-c2ccc3c(c2)CCCCC3=O)n1
InChIInChI=1S/C21H26N2O3/c1-21(2,3)18-16(10-11-25-18)19-22-20(26-23-19)14-8-9-15-13(12-14)6-4-5-7-17(15)24/h8-9,12,16,18H,4-7,10-11H2,1-3H3/t16-,18-/m0/s1
InChIKeyRZAOUINFANULNH-WMZOPIPTSA-N
MW354.45 g/mol
LogP4.56
Rot. Bonds2

About 2-[3-[(2S,3R)-2-tert-butyloxolan-3-yl]-1,2,4-oxadiazol-5-yl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

2-[3-[(2S,3R)-2-tert-butyloxolan-3-yl]-1,2,4-oxadiazol-5-yl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (PubChem CID 164633776) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-[3-[(2S,3R)-2-tert-butyloxolan-3-yl]-1,2,4-oxadiazol-5-yl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one.

Molecular Properties

Compound Name2-[3-[(2S,3R)-2-tert-butyloxolan-3-yl]-1,2,4-oxadiazol-5-yl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
PubChem CID164633776
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name2-[3-[(2S,3R)-2-tert-butyloxolan-3-yl]-1,2,4-oxadiazol-5-yl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
SMILESCC(C)(C)[C@H]1OCC[C@@H]1c1noc(-c2ccc3c(c2)CCCCC3=O)n1
InChIInChI=1S/C21H26N2O3/c1-21(2,3)18-16(10-11-25-18)19-22-20(26-23-19)14-8-9-15-13(12-14)6-4-5-7-17(15)24/h8-9,12,16,18H,4-7,10-11H2,1-3H3/t16-,18-/m0/s1
InChIKeyRZAOUINFANULNH-WMZOPIPTSA-N
XLogP4.56
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S,3R)-2-tert-butyloxolan-3-yl]-1,2,4-oxadiazol-5-yl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The IUPAC name of 2-[3-[(2S,3R)-2-tert-butyloxolan-3-yl]-1,2,4-oxadiazol-5-yl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (CID 164633776) is 2-[3-[(2S,3R)-2-tert-butyloxolan-3-yl]-1,2,4-oxadiazol-5-yl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one.
What is the SMILES notation for 2-[3-[(2S,3R)-2-tert-butyloxolan-3-yl]-1,2,4-oxadiazol-5-yl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The canonical SMILES for 2-[3-[(2S,3R)-2-tert-butyloxolan-3-yl]-1,2,4-oxadiazol-5-yl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one is CC(C)(C)[C@H]1OCC[C@@H]1c1noc(-c2ccc3c(c2)CCCCC3=O)n1.
What is the InChIKey of 2-[3-[(2S,3R)-2-tert-butyloxolan-3-yl]-1,2,4-oxadiazol-5-yl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The InChIKey is RZAOUINFANULNH-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-21(2,3)18-16(10-11-25-18)19-22-20(26-23-19)14-8-9-15-13(12-14)6-4-5-7-17(15)24/h8-9,12,16,18H,4-7,10-11H2,1-3H3/t16-,18-/m0/s1.
What are the key properties of 2-[3-[(2S,3R)-2-tert-butyloxolan-3-yl]-1,2,4-oxadiazol-5-yl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
2-[3-[(2S,3R)-2-tert-butyloxolan-3-yl]-1,2,4-oxadiazol-5-yl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one has a molecular weight of 354.45 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2S,3R)-2-tert-butyloxolan-3-yl]-1,2,4-oxadiazol-5-yl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one is sourced from PubChem (CID 164633776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).