3-[4-(3-hydroxypropoxy)-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

C25H32O3S — CID 11697277

IUPAC3-[4-(3-hydroxypropoxy)-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)c1OCCCO
InChIInChI=1S/C25H32O3S/c1-14-11-17(12-15(2)23(14)28-10-6-9-26)7-8-20(27)24-18-13-19-22(25(19,4)5)21(18)16(3)29-24/h11-12,19,22,26H,6-10,13H2,1-5H3/t19-,22-/m1/s1
InChIKeyZERTUXJRUFAAPZ-DENIHFKCSA-N
MW412.60 g/mol
LogP5.55
Rot. Bonds8

About 3-[4-(3-hydroxypropoxy)-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-hydroxypropoxy)-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 11697277) has the molecular formula C25H32O3S and a molecular weight of 412.60 g/mol. Its IUPAC name is 3-[4-(3-hydroxypropoxy)-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-hydroxypropoxy)-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 CID11697277
Molecular FormulaC25H32O3S
Molecular Weight412.60 g/mol
Exact Mass412.21
IUPAC Name3-[4-(3-hydroxypropoxy)-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)c1OCCCO
InChIInChI=1S/C25H32O3S/c1-14-11-17(12-15(2)23(14)28-10-6-9-26)7-8-20(27)24-18-13-19-22(25(19,4)5)21(18)16(3)29-24/h11-12,19,22,26H,6-10,13H2,1-5H3/t19-,22-/m1/s1
InChIKeyZERTUXJRUFAAPZ-DENIHFKCSA-N
XLogP5.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.60
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[4-(3-hydroxypropoxy)-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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Related Compounds

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
3-[4-[(2S)-2,3-dihydroxypropoxy]-3,5-dimethylphenyl]-1-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one
CID 11852437
2-[2,6-dimethyl-4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propyl]phenoxy]acetamide
CID 11853836
3-[4-[(2S)-2,3-dihydroxypropoxy]-3,5-dimethylphenyl]-1-(3-ethylspiro[6,7-dihydro-4H-2-benzothiophene-5,1'-cyclopentane]-1-yl)propan-1-one
CID 76325392
3-[4-[(2S)-2,3-dihydroxypropoxy]-3,5-dimethylphenyl]-1-(3,5,5-triethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one
CID 76328931
3-[2-chloro-4-(2-hydroxyethoxy)phenyl]-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 11495124
3-[3-ethyl-4-(2-hydroxyethoxy)-5-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 11531691
3-[3-chloro-4-(2-hydroxyethoxy)-5-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 11553524
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
3-[4-(2-hydroxy-ethoxy)-3,5-dimethyl-phenyl]-1-((1aS,5aR)-1,1,2-trimethyl-1,1a,5,5a-tetrahydro-3-thia-cyclopropa[a]pentalen-4-yl)-propan-1-one
CID 11589375
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
3-[4-[(2R)-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 11690483

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-hydroxypropoxy)-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-hydroxypropoxy)-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 11697277) is 3-[4-(3-hydroxypropoxy)-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-hydroxypropoxy)-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-hydroxypropoxy)-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)c1OCCCO.
What is the InChIKey of 3-[4-(3-hydroxypropoxy)-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 ZERTUXJRUFAAPZ-DENIHFKCSA-N. The full InChI is InChI=1S/C25H32O3S/c1-14-11-17(12-15(2)23(14)28-10-6-9-26)7-8-20(27)24-18-13-19-22(25(19,4)5)21(18)16(3)29-24/h11-12,19,22,26H,6-10,13H2,1-5H3/t19-,22-/m1/s1.
What are the key properties of 3-[4-(3-hydroxypropoxy)-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-hydroxypropoxy)-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 412.60 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-hydroxypropoxy)-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 11697277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).