[2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C21H28O6 — CID 2347075

About [2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

[2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 2347075) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is [2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

• Compound Name: [2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
• PubChem CID: 2347075
• Molecular Formula: C21H28O6
• Molecular Weight: 376.45 g/mol
• Exact Mass: 376.19
• IUPAC Name: [2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
• SMILES: CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H28O6/c1-13(2)16-6-4-14(3)10-18(16)27-20(22)12-26-21(23)15-5-7-17-19(11-15)25-9-8-24-17/h5,7,11,13-14,16,18H,4,6,8-10,12H2,1-3H3/t14-,16+,18+/m1/s1
• InChIKey: WBKVOWUVLGHLCM-HFTRVMKXSA-N
• XLogP: 3.62
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.45
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?

The IUPAC name of [2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 2347075) is [2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

What is the SMILES notation for [2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?

The canonical SMILES for [2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)c1ccc2c(c1)OCCO2.

What is the InChIKey of [2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?

The InChIKey is WBKVOWUVLGHLCM-HFTRVMKXSA-N. The full InChI is InChI=1S/C21H28O6/c1-13(2)16-6-4-14(3)10-18(16)27-20(22)12-26-21(23)15-5-7-17-19(11-15)25-9-8-24-17/h5,7,11,13-14,16,18H,4,6,8-10,12H2,1-3H3/t14-,16+,18+/m1/s1.

What are the key properties of [2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?

[2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 376.45 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 2347075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).