[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

C20H28O5S — CID 7440168

IUPAC[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C20H28O5S/c1-13(2)15-7-6-14(3)11-17(15)25-20(23)12-24-19(22)9-8-16(21)18-5-4-10-26-18/h4-5,10,13-15,17H,6-9,11-12H2,1-3H3/t14-,15+,17-/m1/s1
InChIKeyXCHMIUJHOOZZTM-HLLBOEOZSA-N
MW380.51 g/mol
LogP4.26
Rot. Bonds8

About [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 7440168) has the molecular formula C20H28O5S and a molecular weight of 380.51 g/mol. Its IUPAC name is [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID7440168
Molecular FormulaC20H28O5S
Molecular Weight380.51 g/mol
Exact Mass380.17
IUPAC Name[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C20H28O5S/c1-13(2)15-7-6-14(3)11-17(15)25-20(23)12-24-19(22)9-8-16(21)18-5-4-10-26-18/h4-5,10,13-15,17H,6-9,11-12H2,1-3H3/t14-,15+,17-/m1/s1
InChIKeyXCHMIUJHOOZZTM-HLLBOEOZSA-N
XLogP4.26
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] thiophene-2-carboxylate
CID 2382381
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 3519179
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919
1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 124925356
[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 7040815
[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 25387671
bis[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (2R)-2-hydroxybutanedioate
CID 139246700
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-iodobenzoate
CID 4004911
[2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate
CID 7800440
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-iodobenzoate
CID 4017621
[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-methylbenzoate
CID 7437824
[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
CID 25361503

Frequently Asked Questions

What is the IUPAC name of [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (CID 7440168) is [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)CCC(=O)c1cccs1.
What is the InChIKey of [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is XCHMIUJHOOZZTM-HLLBOEOZSA-N. The full InChI is InChI=1S/C20H28O5S/c1-13(2)15-7-6-14(3)11-17(15)25-20(23)12-24-19(22)9-8-16(21)18-5-4-10-26-18/h4-5,10,13-15,17H,6-9,11-12H2,1-3H3/t14-,15+,17-/m1/s1.
What are the key properties of [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 380.51 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 7440168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).