2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]-4-methylbenzenesulfonic acid

C22H24O5S — CID 166758737

About 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]-4-methylbenzenesulfonic acid

2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]-4-methylbenzenesulfonic acid (PubChem CID 166758737) has the molecular formula C22H24O5S and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]-4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]-4-methylbenzenesulfonic acid
• PubChem CID: 166758737
• Molecular Formula: C22H24O5S
• Molecular Weight: 400.50 g/mol
• Exact Mass: 400.13
• IUPAC Name: 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]-4-methylbenzenesulfonic acid
• SMILES: CC1=C(Cc2cc(C)ccc2S(=O)(=O)O)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1
• InChI: InChI=1S/C22H24O5S/c1-12-5-6-18(28(25,26)27)15(9-12)11-16-13(2)10-17-19(16)14(3)22(7-8-22)21(4,24)20(17)23/h5-6,9-10,24H,7-8,11H2,1-4H3,(H,25,26,27)/t21-/m0/s1
• InChIKey: DLGQCLZKUNSWCW-NRFANRHFSA-N
• XLogP: 3.47
• TPSA: 91.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.50
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]-4-methylbenzenesulfonic acid?

The IUPAC name of 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]-4-methylbenzenesulfonic acid (CID 166758737) is 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]-4-methylbenzenesulfonic acid.

What is the SMILES notation for 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]-4-methylbenzenesulfonic acid?

The canonical SMILES for 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]-4-methylbenzenesulfonic acid is CC1=C(Cc2cc(C)ccc2S(=O)(=O)O)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1.

What is the InChIKey of 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]-4-methylbenzenesulfonic acid?

The InChIKey is DLGQCLZKUNSWCW-NRFANRHFSA-N. The full InChI is InChI=1S/C22H24O5S/c1-12-5-6-18(28(25,26)27)15(9-12)11-16-13(2)10-17-19(16)14(3)22(7-8-22)21(4,24)20(17)23/h5-6,9-10,24H,7-8,11H2,1-4H3,(H,25,26,27)/t21-/m0/s1.

What are the key properties of 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]-4-methylbenzenesulfonic acid?

2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]-4-methylbenzenesulfonic acid has a molecular weight of 400.50 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 166758737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).