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

C22H32O5 — CID 139246703

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

[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-methoxy-3-phenylpropanoate (PubChem CID 139246703) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-methoxy-3-phenylpropanoate.

Molecular Properties

• Compound Name: [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-methoxy-3-phenylpropanoate
• PubChem CID: 139246703
• Molecular Formula: C22H32O5
• Molecular Weight: 376.49 g/mol
• Exact Mass: 376.22
• IUPAC Name: [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-methoxy-3-phenylpropanoate
• SMILES: COC(Cc1ccccc1)C(=O)OCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
• InChI: InChI=1S/C22H32O5/c1-15(2)18-11-10-16(3)12-19(18)27-21(23)14-26-22(24)20(25-4)13-17-8-6-5-7-9-17/h5-9,15-16,18-20H,10-14H2,1-4H3/t16-,18+,19-,20?/m1/s1
• InChIKey: GNAVJEJGTPKEHC-BVXPGSOGSA-N
• XLogP: 3.79
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.49
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-methoxy-3-phenylpropanoate?

The IUPAC name of [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-methoxy-3-phenylpropanoate (CID 139246703) is [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-methoxy-3-phenylpropanoate.

What is the SMILES notation for [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-methoxy-3-phenylpropanoate?

The canonical SMILES for [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-methoxy-3-phenylpropanoate is COC(Cc1ccccc1)C(=O)OCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.

What is the InChIKey of [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-methoxy-3-phenylpropanoate?

The InChIKey is GNAVJEJGTPKEHC-BVXPGSOGSA-N. The full InChI is InChI=1S/C22H32O5/c1-15(2)18-11-10-16(3)12-19(18)27-21(23)14-26-22(24)20(25-4)13-17-8-6-5-7-9-17/h5-9,15-16,18-20H,10-14H2,1-4H3/t16-,18+,19-,20?/m1/s1.

What are the key properties of [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-methoxy-3-phenylpropanoate?

[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-methoxy-3-phenylpropanoate has a molecular weight of 376.49 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 5 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] 2-methoxy-3-phenylpropanoate is sourced from PubChem (CID 139246703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).