[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate

C19H28O5 — CID 11915963

IUPAC[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)c(C)o1
InChIInChI=1S/C19H28O5/c1-11(2)15-7-6-12(3)8-17(15)24-18(20)10-22-19(21)16-9-13(4)23-14(16)5/h9,11-12,15,17H,6-8,10H2,1-5H3/t12-,15+,17+/m0/s1
InChIKeyQQTRQHNUZMDVQA-XGWLTEMNSA-N
MW336.43 g/mol
LogP4.06
Rot. Bonds5

About [2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate

[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate (PubChem CID 11915963) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is [2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Name[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
PubChem CID11915963
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)c(C)o1
InChIInChI=1S/C19H28O5/c1-11(2)15-7-6-12(3)8-17(15)24-18(20)10-22-19(21)16-9-13(4)23-14(16)5/h9,11-12,15,17H,6-8,10H2,1-5H3/t12-,15+,17+/m0/s1
InChIKeyQQTRQHNUZMDVQA-XGWLTEMNSA-N
XLogP4.06
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate with MolForge

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Related Compounds

[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,4-dimethylbenzoate
CID 2358274
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-iodobenzoate
CID 4004911
[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7858632
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 3519179
[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 7040815
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 4003507
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-iodobenzoate
CID 4017621
[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate
CID 172731984
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-iodobenzoate
CID 23851641
[2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 51716138
[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 25421262
[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] thiophene-2-carboxylate
CID 2382381

Frequently Asked Questions

What is the IUPAC name of [2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The IUPAC name of [2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate (CID 11915963) is [2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate.
What is the SMILES notation for [2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The canonical SMILES for [2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate is Cc1cc(C(=O)OCC(=O)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)c(C)o1.
What is the InChIKey of [2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The InChIKey is QQTRQHNUZMDVQA-XGWLTEMNSA-N. The full InChI is InChI=1S/C19H28O5/c1-11(2)15-7-6-12(3)8-17(15)24-18(20)10-22-19(21)16-9-13(4)23-14(16)5/h9,11-12,15,17H,6-8,10H2,1-5H3/t12-,15+,17+/m0/s1.
What are the key properties of [2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate has a molecular weight of 336.43 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate is sourced from PubChem (CID 11915963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).