3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-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

C26H34O4S — CID 11633613

IUPAC3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-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)c1OCC(CO)CO
InChIInChI=1S/C26H34O4S/c1-14-8-17(9-15(2)24(14)30-13-18(11-27)12-28)6-7-21(29)25-19-10-20-23(26(20,4)5)22(19)16(3)31-25/h8-9,18,20,23,27-28H,6-7,10-13H2,1-5H3/t20-,23-/m1/s1
InChIKeyFMQLRTFZDROBJI-NFBKMPQASA-N
MW442.62 g/mol
LogP4.76
Rot. Bonds9

About 3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-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-[3-hydroxy-2-(hydroxymethyl)propoxy]-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 11633613) has the molecular formula C26H34O4S and a molecular weight of 442.62 g/mol. Its IUPAC name is 3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-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-[3-hydroxy-2-(hydroxymethyl)propoxy]-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 CID11633613
Molecular FormulaC26H34O4S
Molecular Weight442.62 g/mol
Exact Mass442.22
IUPAC Name3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-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)c1OCC(CO)CO
InChIInChI=1S/C26H34O4S/c1-14-8-17(9-15(2)24(14)30-13-18(11-27)12-28)6-7-21(29)25-19-10-20-23(26(20,4)5)22(19)16(3)31-25/h8-9,18,20,23,27-28H,6-7,10-13H2,1-5H3/t20-,23-/m1/s1
InChIKeyFMQLRTFZDROBJI-NFBKMPQASA-N
XLogP4.76
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.62
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-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-[3-hydroxy-2-(hydroxymethyl)propoxy]-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-[3-hydroxy-2-(hydroxymethyl)propoxy]-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 11633613) is 3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-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-[3-hydroxy-2-(hydroxymethyl)propoxy]-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-[3-hydroxy-2-(hydroxymethyl)propoxy]-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)c1OCC(CO)CO.
What is the InChIKey of 3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-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 FMQLRTFZDROBJI-NFBKMPQASA-N. The full InChI is InChI=1S/C26H34O4S/c1-14-8-17(9-15(2)24(14)30-13-18(11-27)12-28)6-7-21(29)25-19-10-20-23(26(20,4)5)22(19)16(3)31-25/h8-9,18,20,23,27-28H,6-7,10-13H2,1-5H3/t20-,23-/m1/s1.
What are the key properties of 3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-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-[3-hydroxy-2-(hydroxymethyl)propoxy]-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 442.62 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-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 11633613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).