3-[3-chloro-4-(2-hydroxypropoxy)-5-methylphenyl]-1-[(2R,4R)-3,3,4,9-tetramethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one

C25H31ClO3S — CID 11705003

IUPAC3-[3-chloro-4-(2-hydroxypropoxy)-5-methylphenyl]-1-[(2R,4R)-3,3,4,9-tetramethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one
SMILESCc1cc(CCC(=O)c2sc(C)c3c2C[C@]2(C)[C@H]3C2(C)C)cc(Cl)c1OCC(C)O
InChIInChI=1S/C25H31ClO3S/c1-13-9-16(10-18(26)21(13)29-12-14(2)27)7-8-19(28)22-17-11-25(6)23(24(25,4)5)20(17)15(3)30-22/h9-10,14,23,27H,7-8,11-12H2,1-6H3/t14?,23-,25-/m1/s1
InChIKeyUTPSCJTYKDMEJD-LQTRJFJJSA-N
MW447.04 g/mol
LogP6.28
Rot. Bonds7

About 3-[3-chloro-4-(2-hydroxypropoxy)-5-methylphenyl]-1-[(2R,4R)-3,3,4,9-tetramethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one

3-[3-chloro-4-(2-hydroxypropoxy)-5-methylphenyl]-1-[(2R,4R)-3,3,4,9-tetramethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one (PubChem CID 11705003) has the molecular formula C25H31ClO3S and a molecular weight of 447.04 g/mol. Its IUPAC name is 3-[3-chloro-4-(2-hydroxypropoxy)-5-methylphenyl]-1-[(2R,4R)-3,3,4,9-tetramethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one.

Molecular Properties

Compound Name3-[3-chloro-4-(2-hydroxypropoxy)-5-methylphenyl]-1-[(2R,4R)-3,3,4,9-tetramethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one
PubChem CID11705003
Molecular FormulaC25H31ClO3S
Molecular Weight447.04 g/mol
Exact Mass446.17
IUPAC Name3-[3-chloro-4-(2-hydroxypropoxy)-5-methylphenyl]-1-[(2R,4R)-3,3,4,9-tetramethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one
SMILESCc1cc(CCC(=O)c2sc(C)c3c2C[C@]2(C)[C@H]3C2(C)C)cc(Cl)c1OCC(C)O
InChIInChI=1S/C25H31ClO3S/c1-13-9-16(10-18(26)21(13)29-12-14(2)27)7-8-19(28)22-17-11-25(6)23(24(25,4)5)20(17)15(3)30-22/h9-10,14,23,27H,7-8,11-12H2,1-6H3/t14?,23-,25-/m1/s1
InChIKeyUTPSCJTYKDMEJD-LQTRJFJJSA-N
XLogP6.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.04
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[3-chloro-4-(2-hydroxypropoxy)-5-methylphenyl]-1-[(2R,4R)-3,3,4,9-tetramethyl-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-[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-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-[3,5-dichloro-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 11597340
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
3-[4-(3-hydroxy-propoxy)-3,5-dimethyl-phenyl]-1-((1aS,5aR)-1,1,2-tri methyl-1,1a,5,5a-tetrahydro-3-thia-cyclopropa[a]pentalen-4-yl)-propan-1-one
CID 11697277
{2,6-dimethyl-4-[3-oxo-3-((1aS,5aR)-1,1,2-trimethyl-1,1a,5,5a-tetrahydro-3-thia-cyclopropa[a]pentalen-4-yl)-propyl]-phenoxy}-acetic acid
CID 67415695
3-[4-(2-hydroxyethoxy)-3-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 69143673
3-[3-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 69144360

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(2-hydroxypropoxy)-5-methylphenyl]-1-[(2R,4R)-3,3,4,9-tetramethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one?
The IUPAC name of 3-[3-chloro-4-(2-hydroxypropoxy)-5-methylphenyl]-1-[(2R,4R)-3,3,4,9-tetramethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one (CID 11705003) is 3-[3-chloro-4-(2-hydroxypropoxy)-5-methylphenyl]-1-[(2R,4R)-3,3,4,9-tetramethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one.
What is the SMILES notation for 3-[3-chloro-4-(2-hydroxypropoxy)-5-methylphenyl]-1-[(2R,4R)-3,3,4,9-tetramethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one?
The canonical SMILES for 3-[3-chloro-4-(2-hydroxypropoxy)-5-methylphenyl]-1-[(2R,4R)-3,3,4,9-tetramethyl-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@]2(C)[C@H]3C2(C)C)cc(Cl)c1OCC(C)O.
What is the InChIKey of 3-[3-chloro-4-(2-hydroxypropoxy)-5-methylphenyl]-1-[(2R,4R)-3,3,4,9-tetramethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one?
The InChIKey is UTPSCJTYKDMEJD-LQTRJFJJSA-N. The full InChI is InChI=1S/C25H31ClO3S/c1-13-9-16(10-18(26)21(13)29-12-14(2)27)7-8-19(28)22-17-11-25(6)23(24(25,4)5)20(17)15(3)30-22/h9-10,14,23,27H,7-8,11-12H2,1-6H3/t14?,23-,25-/m1/s1.
What are the key properties of 3-[3-chloro-4-(2-hydroxypropoxy)-5-methylphenyl]-1-[(2R,4R)-3,3,4,9-tetramethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one?
3-[3-chloro-4-(2-hydroxypropoxy)-5-methylphenyl]-1-[(2R,4R)-3,3,4,9-tetramethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one has a molecular weight of 447.04 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(2-hydroxypropoxy)-5-methylphenyl]-1-[(2R,4R)-3,3,4,9-tetramethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one is sourced from PubChem (CID 11705003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).