3-[3-ethyl-4-(2-hydroxyethoxy)-5-methylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one

C25H32O3S — CID 11531691

IUPAC3-[3-ethyl-4-(2-hydroxyethoxy)-5-methylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one
SMILESCCc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCCO
InChIInChI=1S/C25H32O3S/c1-6-17-12-16(11-14(2)23(17)28-10-9-26)7-8-20(27)24-18-13-19-22(25(19,4)5)21(18)15(3)29-24/h11-12,19,22,26H,6-10,13H2,1-5H3/t19-,22-/m1/s1
InChIKeyQPZXFVYWYPHHQN-DENIHFKCSA-N
MW412.60 g/mol
LogP5.41
Rot. Bonds8

About 3-[3-ethyl-4-(2-hydroxyethoxy)-5-methylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one

3-[3-ethyl-4-(2-hydroxyethoxy)-5-methylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one (PubChem CID 11531691) has the molecular formula C25H32O3S and a molecular weight of 412.60 g/mol. Its IUPAC name is 3-[3-ethyl-4-(2-hydroxyethoxy)-5-methylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one.

Molecular Properties

Compound Name3-[3-ethyl-4-(2-hydroxyethoxy)-5-methylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one
PubChem CID11531691
Molecular FormulaC25H32O3S
Molecular Weight412.60 g/mol
Exact Mass412.21
IUPAC Name3-[3-ethyl-4-(2-hydroxyethoxy)-5-methylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one
SMILESCCc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCCO
InChIInChI=1S/C25H32O3S/c1-6-17-12-16(11-14(2)23(17)28-10-9-26)7-8-20(27)24-18-13-19-22(25(19,4)5)21(18)15(3)29-24/h11-12,19,22,26H,6-10,13H2,1-5H3/t19-,22-/m1/s1
InChIKeyQPZXFVYWYPHHQN-DENIHFKCSA-N
XLogP5.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.60
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[3-ethyl-4-(2-hydroxyethoxy)-5-methylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-ethyl-4-(2-hydroxyethoxy)-5-methylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one?
The IUPAC name of 3-[3-ethyl-4-(2-hydroxyethoxy)-5-methylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one (CID 11531691) is 3-[3-ethyl-4-(2-hydroxyethoxy)-5-methylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one.
What is the SMILES notation for 3-[3-ethyl-4-(2-hydroxyethoxy)-5-methylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one?
The canonical SMILES for 3-[3-ethyl-4-(2-hydroxyethoxy)-5-methylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one is CCc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCCO.
What is the InChIKey of 3-[3-ethyl-4-(2-hydroxyethoxy)-5-methylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one?
The InChIKey is QPZXFVYWYPHHQN-DENIHFKCSA-N. The full InChI is InChI=1S/C25H32O3S/c1-6-17-12-16(11-14(2)23(17)28-10-9-26)7-8-20(27)24-18-13-19-22(25(19,4)5)21(18)15(3)29-24/h11-12,19,22,26H,6-10,13H2,1-5H3/t19-,22-/m1/s1.
What are the key properties of 3-[3-ethyl-4-(2-hydroxyethoxy)-5-methylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one?
3-[3-ethyl-4-(2-hydroxyethoxy)-5-methylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one has a molecular weight of 412.60 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethyl-4-(2-hydroxyethoxy)-5-methylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one is sourced from PubChem (CID 11531691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).