[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 5-methylthiophene-2-carboxylate

C18H26O4S — CID 7040815

IUPAC[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)OCC(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)s1
InChIInChI=1S/C18H26O4S/c1-11(2)14-7-5-12(3)9-15(14)22-17(19)10-21-18(20)16-8-6-13(4)23-16/h6,8,11-12,14-15H,5,7,9-10H2,1-4H3/t12-,14+,15-/m0/s1
InChIKeyPBYPVETUPWMGKO-CFVMTHIKSA-N
MW338.47 g/mol
LogP4.22
Rot. Bonds5

About [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 5-methylthiophene-2-carboxylate

[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 5-methylthiophene-2-carboxylate (PubChem CID 7040815) has the molecular formula C18H26O4S and a molecular weight of 338.47 g/mol. Its IUPAC name is [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 5-methylthiophene-2-carboxylate
PubChem CID7040815
Molecular FormulaC18H26O4S
Molecular Weight338.47 g/mol
Exact Mass338.16
IUPAC Name[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)OCC(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)s1
InChIInChI=1S/C18H26O4S/c1-11(2)14-7-5-12(3)9-15(14)22-17(19)10-21-18(20)16-8-6-13(4)23-16/h6,8,11-12,14-15H,5,7,9-10H2,1-4H3/t12-,14+,15-/m0/s1
InChIKeyPBYPVETUPWMGKO-CFVMTHIKSA-N
XLogP4.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 5-methylthiophene-2-carboxylate with MolForge

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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
[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-iodobenzoate
CID 51695389
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-iodobenzoate
CID 4017621
[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,4-dimethylbenzoate
CID 2358274
[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-methylbenzoate
CID 7437824
[2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2347075
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-iodobenzoate
CID 4004911
[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-acetamidobenzoate
CID 25402370
[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 11915963
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-iodobenzoate
CID 23851641
[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 25421262

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The IUPAC name of [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 5-methylthiophene-2-carboxylate (CID 7040815) is [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 5-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The canonical SMILES for [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 5-methylthiophene-2-carboxylate is Cc1ccc(C(=O)OCC(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)s1.
What is the InChIKey of [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The InChIKey is PBYPVETUPWMGKO-CFVMTHIKSA-N. The full InChI is InChI=1S/C18H26O4S/c1-11(2)14-7-5-12(3)9-15(14)22-17(19)10-21-18(20)16-8-6-13(4)23-16/h6,8,11-12,14-15H,5,7,9-10H2,1-4H3/t12-,14+,15-/m0/s1.
What are the key properties of [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 5-methylthiophene-2-carboxylate?
[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 5-methylthiophene-2-carboxylate has a molecular weight of 338.47 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 7040815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).