1-methoxy-3-[4-[5-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-ol

C23H26N2O4S — CID 11852056

IUPAC1-methoxy-3-[4-[5-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-ol
SMILESCOCC(O)COc1ccc(-c2noc(-c3sc(C)c4c3C[C@@H]3[C@H]4C3(C)C)n2)cc1
InChIInChI=1S/C23H26N2O4S/c1-12-18-16(9-17-19(18)23(17,2)3)20(30-12)22-24-21(25-29-22)13-5-7-15(8-6-13)28-11-14(26)10-27-4/h5-8,14,17,19,26H,9-11H2,1-4H3/t14?,17-,19-/m1/s1
InChIKeyRAFBSLKVUIQFMX-POWSATBFSA-N
MW426.54 g/mol
LogP4.46
Rot. Bonds7

About 1-methoxy-3-[4-[5-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-ol

1-methoxy-3-[4-[5-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-ol (PubChem CID 11852056) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is 1-methoxy-3-[4-[5-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-methoxy-3-[4-[5-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-ol
PubChem CID11852056
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Name1-methoxy-3-[4-[5-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-ol
SMILESCOCC(O)COc1ccc(-c2noc(-c3sc(C)c4c3C[C@@H]3[C@H]4C3(C)C)n2)cc1
InChIInChI=1S/C23H26N2O4S/c1-12-18-16(9-17-19(18)23(17,2)3)20(30-12)22-24-21(25-29-22)13-5-7-15(8-6-13)28-11-14(26)10-27-4/h5-8,14,17,19,26H,9-11H2,1-4H3/t14?,17-,19-/m1/s1
InChIKeyRAFBSLKVUIQFMX-POWSATBFSA-N
XLogP4.46
TPSA77.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-methoxy-3-[4-[5-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-[4-[5-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-methoxy-3-[4-[5-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-ol (CID 11852056) is 1-methoxy-3-[4-[5-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-methoxy-3-[4-[5-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-methoxy-3-[4-[5-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-ol is COCC(O)COc1ccc(-c2noc(-c3sc(C)c4c3C[C@@H]3[C@H]4C3(C)C)n2)cc1.
What is the InChIKey of 1-methoxy-3-[4-[5-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-ol?
The InChIKey is RAFBSLKVUIQFMX-POWSATBFSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-12-18-16(9-17-19(18)23(17,2)3)20(30-12)22-24-21(25-29-22)13-5-7-15(8-6-13)28-11-14(26)10-27-4/h5-8,14,17,19,26H,9-11H2,1-4H3/t14?,17-,19-/m1/s1.
What are the key properties of 1-methoxy-3-[4-[5-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-ol?
1-methoxy-3-[4-[5-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-ol has a molecular weight of 426.54 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-[4-[5-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 11852056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).