3-[4-(2-hydroxyethoxy)-3-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

C23H28O3S — CID 69143673

IUPAC3-[4-(2-hydroxyethoxy)-3-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
SMILESCc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)ccc1OCCO
InChIInChI=1S/C23H28O3S/c1-13-11-15(6-8-19(13)26-10-9-24)5-7-18(25)22-16-12-17-21(23(17,3)4)20(16)14(2)27-22/h6,8,11,17,21,24H,5,7,9-10,12H2,1-4H3/t17-,21-/m1/s1
InChIKeyFWYNMEPMLJULGR-DYESRHJHSA-N
MW384.54 g/mol
LogP4.85
Rot. Bonds7

About 3-[4-(2-hydroxyethoxy)-3-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-[4-(2-hydroxyethoxy)-3-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 69143673) has the molecular formula C23H28O3S and a molecular weight of 384.54 g/mol. Its IUPAC name is 3-[4-(2-hydroxyethoxy)-3-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-[4-(2-hydroxyethoxy)-3-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 CID69143673
Molecular FormulaC23H28O3S
Molecular Weight384.54 g/mol
Exact Mass384.18
IUPAC Name3-[4-(2-hydroxyethoxy)-3-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
SMILESCc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)ccc1OCCO
InChIInChI=1S/C23H28O3S/c1-13-11-15(6-8-19(13)26-10-9-24)5-7-18(25)22-16-12-17-21(23(17,3)4)20(16)14(2)27-22/h6,8,11,17,21,24H,5,7,9-10,12H2,1-4H3/t17-,21-/m1/s1
InChIKeyFWYNMEPMLJULGR-DYESRHJHSA-N
XLogP4.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.54
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-(2-hydroxyethoxy)-3-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-[4-(2-hydroxyethoxy)-3-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-[4-(2-hydroxyethoxy)-3-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 69143673) is 3-[4-(2-hydroxyethoxy)-3-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-[4-(2-hydroxyethoxy)-3-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-[4-(2-hydroxyethoxy)-3-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 Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)ccc1OCCO.
What is the InChIKey of 3-[4-(2-hydroxyethoxy)-3-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 FWYNMEPMLJULGR-DYESRHJHSA-N. The full InChI is InChI=1S/C23H28O3S/c1-13-11-15(6-8-19(13)26-10-9-24)5-7-18(25)22-16-12-17-21(23(17,3)4)20(16)14(2)27-22/h6,8,11,17,21,24H,5,7,9-10,12H2,1-4H3/t17-,21-/m1/s1.
What are the key properties of 3-[4-(2-hydroxyethoxy)-3-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-[4-(2-hydroxyethoxy)-3-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 384.54 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxyethoxy)-3-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 69143673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).