(3R,4S)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-(2-oxocyclohexyl)-3-phenylsulfanylbutanoic acid

C26H38O4S — CID 10647060

IUPAC(3R,4S)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-(2-oxocyclohexyl)-3-phenylsulfanylbutanoic acid
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H](C1CCCCC1=O)[C@@H](CC(=O)O)Sc1ccccc1
InChIInChI=1S/C26H38O4S/c1-17(2)20-14-13-18(3)15-23(20)30-26(21-11-7-8-12-22(21)27)24(16-25(28)29)31-19-9-5-4-6-10-19/h4-6,9-10,17-18,20-21,23-24,26H,7-8,11-16H2,1-3H3,(H,28,29)/t18-,20+,21?,23-,24-,26+/m1/s1
InChIKeyXWHSKEYJENZLLO-NPFLQWLASA-N
MW446.65 g/mol
LogP6.23
Rot. Bonds9

About (3R,4S)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-(2-oxocyclohexyl)-3-phenylsulfanylbutanoic acid

(3R,4S)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-(2-oxocyclohexyl)-3-phenylsulfanylbutanoic acid (PubChem CID 10647060) has the molecular formula C26H38O4S and a molecular weight of 446.65 g/mol. Its IUPAC name is (3R,4S)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-(2-oxocyclohexyl)-3-phenylsulfanylbutanoic acid.

Molecular Properties

Compound Name(3R,4S)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-(2-oxocyclohexyl)-3-phenylsulfanylbutanoic acid
PubChem CID10647060
Molecular FormulaC26H38O4S
Molecular Weight446.65 g/mol
Exact Mass446.25
IUPAC Name(3R,4S)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-(2-oxocyclohexyl)-3-phenylsulfanylbutanoic acid
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H](C1CCCCC1=O)[C@@H](CC(=O)O)Sc1ccccc1
InChIInChI=1S/C26H38O4S/c1-17(2)20-14-13-18(3)15-23(20)30-26(21-11-7-8-12-22(21)27)24(16-25(28)29)31-19-9-5-4-6-10-19/h4-6,9-10,17-18,20-21,23-24,26H,7-8,11-16H2,1-3H3,(H,28,29)/t18-,20+,21?,23-,24-,26+/m1/s1
InChIKeyXWHSKEYJENZLLO-NPFLQWLASA-N
XLogP6.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.65
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-(2-oxocyclohexyl)-3-phenylsulfanylbutanoic acid?
The IUPAC name of (3R,4S)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-(2-oxocyclohexyl)-3-phenylsulfanylbutanoic acid (CID 10647060) is (3R,4S)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-(2-oxocyclohexyl)-3-phenylsulfanylbutanoic acid.
What is the SMILES notation for (3R,4S)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-(2-oxocyclohexyl)-3-phenylsulfanylbutanoic acid?
The canonical SMILES for (3R,4S)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-(2-oxocyclohexyl)-3-phenylsulfanylbutanoic acid is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H](C1CCCCC1=O)[C@@H](CC(=O)O)Sc1ccccc1.
What is the InChIKey of (3R,4S)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-(2-oxocyclohexyl)-3-phenylsulfanylbutanoic acid?
The InChIKey is XWHSKEYJENZLLO-NPFLQWLASA-N. The full InChI is InChI=1S/C26H38O4S/c1-17(2)20-14-13-18(3)15-23(20)30-26(21-11-7-8-12-22(21)27)24(16-25(28)29)31-19-9-5-4-6-10-19/h4-6,9-10,17-18,20-21,23-24,26H,7-8,11-16H2,1-3H3,(H,28,29)/t18-,20+,21?,23-,24-,26+/m1/s1.
What are the key properties of (3R,4S)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-(2-oxocyclohexyl)-3-phenylsulfanylbutanoic acid?
(3R,4S)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-(2-oxocyclohexyl)-3-phenylsulfanylbutanoic acid has a molecular weight of 446.65 g/mol, XLogP of 6.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-(2-oxocyclohexyl)-3-phenylsulfanylbutanoic acid is sourced from PubChem (CID 10647060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).