3-[4-[(2S)-2,3-dihydroxypropoxy]-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

C24H30O5S — CID 11568175

IUPAC3-[4-[(2S)-2,3-dihydroxypropoxy]-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(OC[C@@H](O)CO)ccc1CCC(=O)c1sc(C)c2c1C[C@@H]1[C@H]2C1(C)C
InChIInChI=1S/C24H30O5S/c1-13-21-17(10-18-22(21)24(18,2)3)23(30-13)19(27)8-6-14-5-7-16(9-20(14)28-4)29-12-15(26)11-25/h5,7,9,15,18,22,25-26H,6,8,10-12H2,1-4H3/t15-,18+,22+/m0/s1
InChIKeyYUNLACNZLHHMNY-QXATTWAWSA-N
MW430.57 g/mol
LogP3.91
Rot. Bonds9

About 3-[4-[(2S)-2,3-dihydroxypropoxy]-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-[(2S)-2,3-dihydroxypropoxy]-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 11568175) has the molecular formula C24H30O5S and a molecular weight of 430.57 g/mol. Its IUPAC name is 3-[4-[(2S)-2,3-dihydroxypropoxy]-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-[(2S)-2,3-dihydroxypropoxy]-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 CID11568175
Molecular FormulaC24H30O5S
Molecular Weight430.57 g/mol
Exact Mass430.18
IUPAC Name3-[4-[(2S)-2,3-dihydroxypropoxy]-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(OC[C@@H](O)CO)ccc1CCC(=O)c1sc(C)c2c1C[C@@H]1[C@H]2C1(C)C
InChIInChI=1S/C24H30O5S/c1-13-21-17(10-18-22(21)24(18,2)3)23(30-13)19(27)8-6-14-5-7-16(9-20(14)28-4)29-12-15(26)11-25/h5,7,9,15,18,22,25-26H,6,8,10-12H2,1-4H3/t15-,18+,22+/m0/s1
InChIKeyYUNLACNZLHHMNY-QXATTWAWSA-N
XLogP3.91
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[4-[(2S)-2,3-dihydroxypropoxy]-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

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 3-[4-[(2S)-2,3-dihydroxypropoxy]-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-[(2S)-2,3-dihydroxypropoxy]-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 11568175) is 3-[4-[(2S)-2,3-dihydroxypropoxy]-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-[(2S)-2,3-dihydroxypropoxy]-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-[(2S)-2,3-dihydroxypropoxy]-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(OC[C@@H](O)CO)ccc1CCC(=O)c1sc(C)c2c1C[C@@H]1[C@H]2C1(C)C.
What is the InChIKey of 3-[4-[(2S)-2,3-dihydroxypropoxy]-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 YUNLACNZLHHMNY-QXATTWAWSA-N. The full InChI is InChI=1S/C24H30O5S/c1-13-21-17(10-18-22(21)24(18,2)3)23(30-13)19(27)8-6-14-5-7-16(9-20(14)28-4)29-12-15(26)11-25/h5,7,9,15,18,22,25-26H,6,8,10-12H2,1-4H3/t15-,18+,22+/m0/s1.
What are the key properties of 3-[4-[(2S)-2,3-dihydroxypropoxy]-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-[(2S)-2,3-dihydroxypropoxy]-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 430.57 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S)-2,3-dihydroxypropoxy]-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 11568175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).