methyl 5-[[(2R)-2,6-diethyl-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate

C28H36O6S — CID 155021940

About methyl 5-[[(2R)-2,6-diethyl-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate

methyl 5-[[(2R)-2,6-diethyl-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate (PubChem CID 155021940) has the molecular formula C28H36O6S and a molecular weight of 500.66 g/mol. Its IUPAC name is methyl 5-[[(2R)-2,6-diethyl-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate.

Molecular Properties

• Compound Name: methyl 5-[[(2R)-2,6-diethyl-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
• PubChem CID: 155021940
• Molecular Formula: C28H36O6S
• Molecular Weight: 500.66 g/mol
• Exact Mass: 500.22
• IUPAC Name: methyl 5-[[(2R)-2,6-diethyl-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
• SMILES: CCc1ccc2c(c1)CC[C@@H](CC)C2S(=O)(=O)c1ccc(OCC2CCOCC2)c(C(=O)OC)c1
• InChI: InChI=1S/C28H36O6S/c1-4-19-6-10-24-22(16-19)8-7-21(5-2)27(24)35(30,31)23-9-11-26(25(17-23)28(29)32-3)34-18-20-12-14-33-15-13-20/h6,9-11,16-17,20-21,27H,4-5,7-8,12-15,18H2,1-3H3/t21-,27?/m1/s1
• InChIKey: RHUJDCJEJXMCAV-XJQHNOHDSA-N
• XLogP: 5.33
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.66
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2R)-2,6-diethyl-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate?

The IUPAC name of methyl 5-[[(2R)-2,6-diethyl-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate (CID 155021940) is methyl 5-[[(2R)-2,6-diethyl-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate.

What is the SMILES notation for methyl 5-[[(2R)-2,6-diethyl-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate?

The canonical SMILES for methyl 5-[[(2R)-2,6-diethyl-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate is CCc1ccc2c(c1)CC[C@@H](CC)C2S(=O)(=O)c1ccc(OCC2CCOCC2)c(C(=O)OC)c1.

What is the InChIKey of methyl 5-[[(2R)-2,6-diethyl-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate?

The InChIKey is RHUJDCJEJXMCAV-XJQHNOHDSA-N. The full InChI is InChI=1S/C28H36O6S/c1-4-19-6-10-24-22(16-19)8-7-21(5-2)27(24)35(30,31)23-9-11-26(25(17-23)28(29)32-3)34-18-20-12-14-33-15-13-20/h6,9-11,16-17,20-21,27H,4-5,7-8,12-15,18H2,1-3H3/t21-,27?/m1/s1.

What are the key properties of methyl 5-[[(2R)-2,6-diethyl-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate?

methyl 5-[[(2R)-2,6-diethyl-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate has a molecular weight of 500.66 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(2R)-2,6-diethyl-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate is sourced from PubChem (CID 155021940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).