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

C25H32O4S — CID 11568129

IUPAC3-[4-[(2S)-2,3-dihydroxypropoxy]-3,5-dimethylphenyl]-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)cc(C)c1OC[C@@H](O)CO
InChIInChI=1S/C25H32O4S/c1-13-8-16(9-14(2)23(13)29-12-17(27)11-26)6-7-20(28)24-18-10-19-22(25(19,4)5)21(18)15(3)30-24/h8-9,17,19,22,26-27H,6-7,10-12H2,1-5H3/t17-,19+,22+/m0/s1
InChIKeySFKPJILZOMUVFB-LRXVAGHRSA-N
MW428.59 g/mol
LogP4.52
Rot. Bonds8

About 3-[4-[(2S)-2,3-dihydroxypropoxy]-3,5-dimethylphenyl]-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]-3,5-dimethylphenyl]-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 11568129) has the molecular formula C25H32O4S and a molecular weight of 428.59 g/mol. Its IUPAC name is 3-[4-[(2S)-2,3-dihydroxypropoxy]-3,5-dimethylphenyl]-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]-3,5-dimethylphenyl]-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 CID11568129
Molecular FormulaC25H32O4S
Molecular Weight428.59 g/mol
Exact Mass428.20
IUPAC Name3-[4-[(2S)-2,3-dihydroxypropoxy]-3,5-dimethylphenyl]-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)cc(C)c1OC[C@@H](O)CO
InChIInChI=1S/C25H32O4S/c1-13-8-16(9-14(2)23(13)29-12-17(27)11-26)6-7-20(28)24-18-10-19-22(25(19,4)5)21(18)15(3)30-24/h8-9,17,19,22,26-27H,6-7,10-12H2,1-5H3/t17-,19+,22+/m0/s1
InChIKeySFKPJILZOMUVFB-LRXVAGHRSA-N
XLogP4.52
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.59
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-[(2S)-2,3-dihydroxypropoxy]-3,5-dimethylphenyl]-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-[(2S)-2,3-dihydroxypropoxy]-3,5-dimethylphenyl]-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]-3,5-dimethylphenyl]-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 11568129) is 3-[4-[(2S)-2,3-dihydroxypropoxy]-3,5-dimethylphenyl]-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]-3,5-dimethylphenyl]-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]-3,5-dimethylphenyl]-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)cc(C)c1OC[C@@H](O)CO.
What is the InChIKey of 3-[4-[(2S)-2,3-dihydroxypropoxy]-3,5-dimethylphenyl]-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 SFKPJILZOMUVFB-LRXVAGHRSA-N. The full InChI is InChI=1S/C25H32O4S/c1-13-8-16(9-14(2)23(13)29-12-17(27)11-26)6-7-20(28)24-18-10-19-22(25(19,4)5)21(18)15(3)30-24/h8-9,17,19,22,26-27H,6-7,10-12H2,1-5H3/t17-,19+,22+/m0/s1.
What are the key properties of 3-[4-[(2S)-2,3-dihydroxypropoxy]-3,5-dimethylphenyl]-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]-3,5-dimethylphenyl]-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 428.59 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S)-2,3-dihydroxypropoxy]-3,5-dimethylphenyl]-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 11568129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).