4-[4-[(1R,2R,3R)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxycyclohexyl]sulfinyl-3-fluorophenyl]-4-oxobutanoic acid

C27H31FO8S — CID 18611340

IUPAC4-[4-[(1R,2R,3R)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxycyclohexyl]sulfinyl-3-fluorophenyl]-4-oxobutanoic acid
SMILESCCCc1c(O[C@@H]2CCC[C@@H](S(=O)c3ccc(C(=O)CCC(=O)O)cc3F)[C@@H]2O)ccc(C(C)=O)c1O
InChIInChI=1S/C27H31FO8S/c1-3-5-18-21(11-9-17(15(2)29)26(18)33)36-22-6-4-7-24(27(22)34)37(35)23-12-8-16(14-19(23)28)20(30)10-13-25(31)32/h8-9,11-12,14,22,24,27,33-34H,3-7,10,13H2,1-2H3,(H,31,32)/t22-,24-,27-,37?/m1/s1
InChIKeyZJKYZMVEGKRMIH-TYHPDETHSA-N
MW534.60 g/mol
LogP4.20
Rot. Bonds11

About 4-[4-[(1R,2R,3R)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxycyclohexyl]sulfinyl-3-fluorophenyl]-4-oxobutanoic acid

4-[4-[(1R,2R,3R)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxycyclohexyl]sulfinyl-3-fluorophenyl]-4-oxobutanoic acid (PubChem CID 18611340) has the molecular formula C27H31FO8S and a molecular weight of 534.60 g/mol. Its IUPAC name is 4-[4-[(1R,2R,3R)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxycyclohexyl]sulfinyl-3-fluorophenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[(1R,2R,3R)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxycyclohexyl]sulfinyl-3-fluorophenyl]-4-oxobutanoic acid
PubChem CID18611340
Molecular FormulaC27H31FO8S
Molecular Weight534.60 g/mol
Exact Mass534.17
IUPAC Name4-[4-[(1R,2R,3R)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxycyclohexyl]sulfinyl-3-fluorophenyl]-4-oxobutanoic acid
SMILESCCCc1c(O[C@@H]2CCC[C@@H](S(=O)c3ccc(C(=O)CCC(=O)O)cc3F)[C@@H]2O)ccc(C(C)=O)c1O
InChIInChI=1S/C27H31FO8S/c1-3-5-18-21(11-9-17(15(2)29)26(18)33)36-22-6-4-7-24(27(22)34)37(35)23-12-8-16(14-19(23)28)20(30)10-13-25(31)32/h8-9,11-12,14,22,24,27,33-34H,3-7,10,13H2,1-2H3,(H,31,32)/t22-,24-,27-,37?/m1/s1
InChIKeyZJKYZMVEGKRMIH-TYHPDETHSA-N
XLogP4.20
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.60
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[4-[(1R,2R,3R)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxycyclohexyl]sulfinyl-3-fluorophenyl]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]-4-oxobutanoic acid
CID 19884711
4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfonyl-3-fluorophenyl]-4-oxobutanoic acid
CID 19884763
methyl 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)cyclohexyl]oxy-3-bromobenzoate
CID 70409899
2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]acetic acid
CID 14425686
methane;methyl 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)cyclohexyl]oxy-3-bromobenzoate
CID 70409898
6-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-6-oxohexanoic acid
CID 54293706
1-(4-hexan-3-yloxy-2-hydroxy-3-propylphenyl)ethanone
CID 57258808
3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfinylmethyl]-2-methyl-1,3-oxathiolan-2-yl]propanoic acid
CID 14405938
3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)phenoxy]benzoic acid
CID 70597728
2-[4-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid
CID 13389154
ethyl 4-[6-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfinyl]-2-propylphenoxy]butanoate
CID 15712407
1-[3-fluoro-4-(2-methylcyclohexyl)oxyphenyl]ethanone
CID 43188667

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R,2R,3R)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxycyclohexyl]sulfinyl-3-fluorophenyl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[(1R,2R,3R)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxycyclohexyl]sulfinyl-3-fluorophenyl]-4-oxobutanoic acid (CID 18611340) is 4-[4-[(1R,2R,3R)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxycyclohexyl]sulfinyl-3-fluorophenyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[(1R,2R,3R)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxycyclohexyl]sulfinyl-3-fluorophenyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[(1R,2R,3R)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxycyclohexyl]sulfinyl-3-fluorophenyl]-4-oxobutanoic acid is CCCc1c(O[C@@H]2CCC[C@@H](S(=O)c3ccc(C(=O)CCC(=O)O)cc3F)[C@@H]2O)ccc(C(C)=O)c1O.
What is the InChIKey of 4-[4-[(1R,2R,3R)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxycyclohexyl]sulfinyl-3-fluorophenyl]-4-oxobutanoic acid?
The InChIKey is ZJKYZMVEGKRMIH-TYHPDETHSA-N. The full InChI is InChI=1S/C27H31FO8S/c1-3-5-18-21(11-9-17(15(2)29)26(18)33)36-22-6-4-7-24(27(22)34)37(35)23-12-8-16(14-19(23)28)20(30)10-13-25(31)32/h8-9,11-12,14,22,24,27,33-34H,3-7,10,13H2,1-2H3,(H,31,32)/t22-,24-,27-,37?/m1/s1.
What are the key properties of 4-[4-[(1R,2R,3R)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxycyclohexyl]sulfinyl-3-fluorophenyl]-4-oxobutanoic acid?
4-[4-[(1R,2R,3R)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxycyclohexyl]sulfinyl-3-fluorophenyl]-4-oxobutanoic acid has a molecular weight of 534.60 g/mol, XLogP of 4.20, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1R,2R,3R)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxycyclohexyl]sulfinyl-3-fluorophenyl]-4-oxobutanoic acid is sourced from PubChem (CID 18611340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).