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

C23H28O4S — CID 11567535

IUPAC3-[4-(2-hydroxyethoxy)-2-methoxyphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one
SMILESCOc1cc(OCCO)ccc1CCC(=O)c1sc(C)c2c1C[C@@H]1[C@H]2C1(C)C
InChIInChI=1S/C23H28O4S/c1-13-20-16(12-17-21(20)23(17,2)3)22(28-13)18(25)8-6-14-5-7-15(27-10-9-24)11-19(14)26-4/h5,7,11,17,21,24H,6,8-10,12H2,1-4H3/t17-,21-/m1/s1
InChIKeyDKBBGBRLXWNOHV-DYESRHJHSA-N
MW400.54 g/mol
LogP4.55
Rot. Bonds8

About 3-[4-(2-hydroxyethoxy)-2-methoxyphenyl]-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)-2-methoxyphenyl]-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 11567535) has the molecular formula C23H28O4S and a molecular weight of 400.54 g/mol. Its IUPAC name is 3-[4-(2-hydroxyethoxy)-2-methoxyphenyl]-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)-2-methoxyphenyl]-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 CID11567535
Molecular FormulaC23H28O4S
Molecular Weight400.54 g/mol
Exact Mass400.17
IUPAC Name3-[4-(2-hydroxyethoxy)-2-methoxyphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one
SMILESCOc1cc(OCCO)ccc1CCC(=O)c1sc(C)c2c1C[C@@H]1[C@H]2C1(C)C
InChIInChI=1S/C23H28O4S/c1-13-20-16(12-17-21(20)23(17,2)3)22(28-13)18(25)8-6-14-5-7-15(27-10-9-24)11-19(14)26-4/h5,7,11,17,21,24H,6,8-10,12H2,1-4H3/t17-,21-/m1/s1
InChIKeyDKBBGBRLXWNOHV-DYESRHJHSA-N
XLogP4.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-(2-hydroxyethoxy)-2-methoxyphenyl]-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)-2-methoxyphenyl]-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)-2-methoxyphenyl]-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 11567535) is 3-[4-(2-hydroxyethoxy)-2-methoxyphenyl]-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)-2-methoxyphenyl]-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)-2-methoxyphenyl]-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 COc1cc(OCCO)ccc1CCC(=O)c1sc(C)c2c1C[C@@H]1[C@H]2C1(C)C.
What is the InChIKey of 3-[4-(2-hydroxyethoxy)-2-methoxyphenyl]-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 DKBBGBRLXWNOHV-DYESRHJHSA-N. The full InChI is InChI=1S/C23H28O4S/c1-13-20-16(12-17-21(20)23(17,2)3)22(28-13)18(25)8-6-14-5-7-15(27-10-9-24)11-19(14)26-4/h5,7,11,17,21,24H,6,8-10,12H2,1-4H3/t17-,21-/m1/s1.
What are the key properties of 3-[4-(2-hydroxyethoxy)-2-methoxyphenyl]-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)-2-methoxyphenyl]-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 400.54 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxyethoxy)-2-methoxyphenyl]-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 11567535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).