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

C22H24O5S — CID 118440041

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

[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl 4-methylbenzenesulfonate (PubChem CID 118440041) has the molecular formula C22H24O5S and a molecular weight of 400.50 g/mol. Its IUPAC name is [(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl 4-methylbenzenesulfonate
• PubChem CID: 118440041
• Molecular Formula: C22H24O5S
• Molecular Weight: 400.50 g/mol
• Exact Mass: 400.13
• IUPAC Name: [(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl 4-methylbenzenesulfonate
• SMILES: CC1=C(COS(=O)(=O)c2ccc(C)cc2)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1
• InChI: InChI=1S/C22H24O5S/c1-13-5-7-16(8-6-13)28(25,26)27-12-18-14(2)11-17-19(18)15(3)22(9-10-22)21(4,24)20(17)23/h5-8,11,24H,9-10,12H2,1-4H3/t21-/m0/s1
• InChIKey: BRTMGVKUVCLLDH-NRFANRHFSA-N
• XLogP: 3.39
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.50
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl 4-methylbenzenesulfonate (CID 118440041) is [(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl 4-methylbenzenesulfonate.

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

The canonical SMILES for [(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl 4-methylbenzenesulfonate is CC1=C(COS(=O)(=O)c2ccc(C)cc2)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1.

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

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

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

[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 400.50 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 118440041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).