3-[1-(5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl)propyl]-4-methylbenzenesulfonic acid

C24H28O5S — CID 166758734

IUPAC3-[1-(5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl)propyl]-4-methylbenzenesulfonic acid
SMILESCCC(C1=C(C)C=C2C(=O)C(C)(O)C3(CC3)C(C)=C21)c1cc(S(=O)(=O)O)ccc1C
InChIInChI=1S/C24H28O5S/c1-6-17(18-12-16(30(27,28)29)8-7-13(18)2)20-14(3)11-19-21(20)15(4)24(9-10-24)23(5,26)22(19)25/h7-8,11-12,17,26H,6,9-10H2,1-5H3,(H,27,28,29)
InChIKeyZZAKIGCXHACWFD-UHFFFAOYSA-N
MW428.55 g/mol
LogP4.42
Rot. Bonds4

About 3-[1-(5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl)propyl]-4-methylbenzenesulfonic acid

3-[1-(5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl)propyl]-4-methylbenzenesulfonic acid (PubChem CID 166758734) has the molecular formula C24H28O5S and a molecular weight of 428.55 g/mol. Its IUPAC name is 3-[1-(5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl)propyl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-[1-(5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl)propyl]-4-methylbenzenesulfonic acid
PubChem CID166758734
Molecular FormulaC24H28O5S
Molecular Weight428.55 g/mol
Exact Mass428.17
IUPAC Name3-[1-(5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl)propyl]-4-methylbenzenesulfonic acid
SMILESCCC(C1=C(C)C=C2C(=O)C(C)(O)C3(CC3)C(C)=C21)c1cc(S(=O)(=O)O)ccc1C
InChIInChI=1S/C24H28O5S/c1-6-17(18-12-16(30(27,28)29)8-7-13(18)2)20-14(3)11-19-21(20)15(4)24(9-10-24)23(5,26)22(19)25/h7-8,11-12,17,26H,6,9-10H2,1-5H3,(H,27,28,29)
InChIKeyZZAKIGCXHACWFD-UHFFFAOYSA-N
XLogP4.42
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(1,2-Dimethyl-6-sulfoinden-1-yl)hexanoic acid
CID 23586437
[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl 4-methylbenzenesulfonate
CID 118440041
3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl 4-methylbenzenesulfonate
CID 118440042
3-[(5S)-2,5,7-trimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]propyl 4-methylbenzenesulfonate
CID 121458929
(5'R)-5'-hydroxy-2',5',7'-trimethyl-1'-[3-(4-methylphenyl)sulfanyloxypropyl]spiro[cyclopropane-1,6'-indene]-4'-one
CID 121458939
2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]-4-sulfamoylbenzoic acid
CID 166758725
2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]-4-methylbenzenesulfonic acid
CID 166758737

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl)propyl]-4-methylbenzenesulfonic acid?
The IUPAC name of 3-[1-(5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl)propyl]-4-methylbenzenesulfonic acid (CID 166758734) is 3-[1-(5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl)propyl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 3-[1-(5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl)propyl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 3-[1-(5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl)propyl]-4-methylbenzenesulfonic acid is CCC(C1=C(C)C=C2C(=O)C(C)(O)C3(CC3)C(C)=C21)c1cc(S(=O)(=O)O)ccc1C.
What is the InChIKey of 3-[1-(5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl)propyl]-4-methylbenzenesulfonic acid?
The InChIKey is ZZAKIGCXHACWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O5S/c1-6-17(18-12-16(30(27,28)29)8-7-13(18)2)20-14(3)11-19-21(20)15(4)24(9-10-24)23(5,26)22(19)25/h7-8,11-12,17,26H,6,9-10H2,1-5H3,(H,27,28,29).
What are the key properties of 3-[1-(5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl)propyl]-4-methylbenzenesulfonic acid?
3-[1-(5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl)propyl]-4-methylbenzenesulfonic acid has a molecular weight of 428.55 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl)propyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 166758734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).