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

C24H28N2O4S — CID 11852642

IUPAC3-[2,6-dimethyl-4-[3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]-1,2,4-oxadiazol-5-yl]phenoxy]propane-1,2-diol
SMILESCc1cc(-c2nc(-c3sc(C)c4c3C[C@@H]3[C@H]4C3(C)C)no2)cc(C)c1OCC(O)CO
InChIInChI=1S/C24H28N2O4S/c1-11-6-14(7-12(2)20(11)29-10-15(28)9-27)23-25-22(26-30-23)21-16-8-17-19(24(17,4)5)18(16)13(3)31-21/h6-7,15,17,19,27-28H,8-10H2,1-5H3/t15?,17-,19-/m1/s1
InChIKeyPADINSMRACGWMQ-GERZZCHPSA-N
MW440.57 g/mol
LogP4.42
Rot. Bonds6

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

3-[2,6-dimethyl-4-[3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]-1,2,4-oxadiazol-5-yl]phenoxy]propane-1,2-diol (PubChem CID 11852642) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is 3-[2,6-dimethyl-4-[3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]-1,2,4-oxadiazol-5-yl]phenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[2,6-dimethyl-4-[3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]-1,2,4-oxadiazol-5-yl]phenoxy]propane-1,2-diol
PubChem CID11852642
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Name3-[2,6-dimethyl-4-[3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]-1,2,4-oxadiazol-5-yl]phenoxy]propane-1,2-diol
SMILESCc1cc(-c2nc(-c3sc(C)c4c3C[C@@H]3[C@H]4C3(C)C)no2)cc(C)c1OCC(O)CO
InChIInChI=1S/C24H28N2O4S/c1-11-6-14(7-12(2)20(11)29-10-15(28)9-27)23-25-22(26-30-23)21-16-8-17-19(24(17,4)5)18(16)13(3)31-21/h6-7,15,17,19,27-28H,8-10H2,1-5H3/t15?,17-,19-/m1/s1
InChIKeyPADINSMRACGWMQ-GERZZCHPSA-N
XLogP4.42
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dimethyl-4-[3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]-1,2,4-oxadiazol-5-yl]phenoxy]propane-1,2-diol?
The IUPAC name of 3-[2,6-dimethyl-4-[3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]-1,2,4-oxadiazol-5-yl]phenoxy]propane-1,2-diol (CID 11852642) is 3-[2,6-dimethyl-4-[3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]-1,2,4-oxadiazol-5-yl]phenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[2,6-dimethyl-4-[3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]-1,2,4-oxadiazol-5-yl]phenoxy]propane-1,2-diol?
The canonical SMILES for 3-[2,6-dimethyl-4-[3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]-1,2,4-oxadiazol-5-yl]phenoxy]propane-1,2-diol is Cc1cc(-c2nc(-c3sc(C)c4c3C[C@@H]3[C@H]4C3(C)C)no2)cc(C)c1OCC(O)CO.
What is the InChIKey of 3-[2,6-dimethyl-4-[3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]-1,2,4-oxadiazol-5-yl]phenoxy]propane-1,2-diol?
The InChIKey is PADINSMRACGWMQ-GERZZCHPSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-11-6-14(7-12(2)20(11)29-10-15(28)9-27)23-25-22(26-30-23)21-16-8-17-19(24(17,4)5)18(16)13(3)31-21/h6-7,15,17,19,27-28H,8-10H2,1-5H3/t15?,17-,19-/m1/s1.
What are the key properties of 3-[2,6-dimethyl-4-[3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]-1,2,4-oxadiazol-5-yl]phenoxy]propane-1,2-diol?
3-[2,6-dimethyl-4-[3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]-1,2,4-oxadiazol-5-yl]phenoxy]propane-1,2-diol has a molecular weight of 440.57 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dimethyl-4-[3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]-1,2,4-oxadiazol-5-yl]phenoxy]propane-1,2-diol is sourced from PubChem (CID 11852642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).