4-[4-[(1S,3R)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)cyclohexyl]sulfanylphenyl]-4-oxobutanoic acid

C27H32O6S — CID 70409773

IUPAC4-[4-[(1S,3R)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)cyclohexyl]sulfanylphenyl]-4-oxobutanoic acid
SMILESCCCc1c(O[C@@H]2CCC[C@H](Sc3ccc(C(=O)CCC(=O)O)cc3)C2)ccc(C(C)=O)c1O
InChIInChI=1S/C27H32O6S/c1-3-5-23-25(14-12-22(17(2)28)27(23)32)33-19-6-4-7-21(16-19)34-20-10-8-18(9-11-20)24(29)13-15-26(30)31/h8-12,14,19,21,32H,3-7,13,15-16H2,1-2H3,(H,30,31)/t19-,21+/m1/s1
InChIKeyXOUKGCHPUBVODK-CTNGQTDRSA-N
MW484.61 g/mol
LogP6.08
Rot. Bonds11

About 4-[4-[(1S,3R)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)cyclohexyl]sulfanylphenyl]-4-oxobutanoic acid

4-[4-[(1S,3R)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)cyclohexyl]sulfanylphenyl]-4-oxobutanoic acid (PubChem CID 70409773) has the molecular formula C27H32O6S and a molecular weight of 484.61 g/mol. Its IUPAC name is 4-[4-[(1S,3R)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)cyclohexyl]sulfanylphenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[(1S,3R)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)cyclohexyl]sulfanylphenyl]-4-oxobutanoic acid
PubChem CID70409773
Molecular FormulaC27H32O6S
Molecular Weight484.61 g/mol
Exact Mass484.19
IUPAC Name4-[4-[(1S,3R)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)cyclohexyl]sulfanylphenyl]-4-oxobutanoic acid
SMILESCCCc1c(O[C@@H]2CCC[C@H](Sc3ccc(C(=O)CCC(=O)O)cc3)C2)ccc(C(C)=O)c1O
InChIInChI=1S/C27H32O6S/c1-3-5-23-25(14-12-22(17(2)28)27(23)32)33-19-6-4-7-21(16-19)34-20-10-8-18(9-11-20)24(29)13-15-26(30)31/h8-12,14,19,21,32H,3-7,13,15-16H2,1-2H3,(H,30,31)/t19-,21+/m1/s1
InChIKeyXOUKGCHPUBVODK-CTNGQTDRSA-N
XLogP6.08
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.61
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S,3R)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)cyclohexyl]sulfanylphenyl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[(1S,3R)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)cyclohexyl]sulfanylphenyl]-4-oxobutanoic acid (CID 70409773) is 4-[4-[(1S,3R)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)cyclohexyl]sulfanylphenyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[(1S,3R)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)cyclohexyl]sulfanylphenyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[(1S,3R)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)cyclohexyl]sulfanylphenyl]-4-oxobutanoic acid is CCCc1c(O[C@@H]2CCC[C@H](Sc3ccc(C(=O)CCC(=O)O)cc3)C2)ccc(C(C)=O)c1O.
What is the InChIKey of 4-[4-[(1S,3R)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)cyclohexyl]sulfanylphenyl]-4-oxobutanoic acid?
The InChIKey is XOUKGCHPUBVODK-CTNGQTDRSA-N. The full InChI is InChI=1S/C27H32O6S/c1-3-5-23-25(14-12-22(17(2)28)27(23)32)33-19-6-4-7-21(16-19)34-20-10-8-18(9-11-20)24(29)13-15-26(30)31/h8-12,14,19,21,32H,3-7,13,15-16H2,1-2H3,(H,30,31)/t19-,21+/m1/s1.
What are the key properties of 4-[4-[(1S,3R)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)cyclohexyl]sulfanylphenyl]-4-oxobutanoic acid?
4-[4-[(1S,3R)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)cyclohexyl]sulfanylphenyl]-4-oxobutanoic acid has a molecular weight of 484.61 g/mol, XLogP of 6.08, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1S,3R)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)cyclohexyl]sulfanylphenyl]-4-oxobutanoic acid is sourced from PubChem (CID 70409773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).