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

C24H28O5S — CID 118440042

IUPAC3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl 4-methylbenzenesulfonate
SMILESCC1=C(CCCOS(=O)(=O)c2ccc(C)cc2)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1
InChIInChI=1S/C24H28O5S/c1-15-7-9-18(10-8-15)30(27,28)29-13-5-6-19-16(2)14-20-21(19)17(3)24(11-12-24)23(4,26)22(20)25/h7-10,14,26H,5-6,11-13H2,1-4H3/t23-/m0/s1
InChIKeyJBJGDVYXHSVWKN-QHCPKHFHSA-N
MW428.55 g/mol
LogP4.17
Rot. Bonds6

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

3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl 4-methylbenzenesulfonate (PubChem CID 118440042) has the molecular formula C24H28O5S and a molecular weight of 428.55 g/mol. Its IUPAC name is 3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl 4-methylbenzenesulfonate
PubChem CID118440042
Molecular FormulaC24H28O5S
Molecular Weight428.55 g/mol
Exact Mass428.17
IUPAC Name3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl 4-methylbenzenesulfonate
SMILESCC1=C(CCCOS(=O)(=O)c2ccc(C)cc2)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1
InChIInChI=1S/C24H28O5S/c1-15-7-9-18(10-8-15)30(27,28)29-13-5-6-19-16(2)14-20-21(19)17(3)24(11-12-24)23(4,26)22(20)25/h7-10,14,26H,5-6,11-13H2,1-4H3/t23-/m0/s1
InChIKeyJBJGDVYXHSVWKN-QHCPKHFHSA-N
XLogP4.17
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

N-[3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl]-4-methylbenzenesulfonamide
CID 45487203
[(1S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate
CID 10358650
2-[(4S,4aS,8aS)-4,8a-dimethyl-7-oxo-2,3,4,8-tetrahydro-1H-naphthalen-4a-yl]ethyl 4-methylbenzenesulfonate
CID 10690952
(5,5-Dimethyl-4-oxo-1-phenylhexan-3-yl) 4-methylbenzenesulfonate
CID 122364274
[(4aR)-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-4a-yl]methyl 4-methylbenzenesulfonate
CID 135050508
[2-(1,4-Diethylcyclohexyl)-2-oxoethyl] 4-methylbenzenesulfonate
CID 13306637
(2-Hydroxy-2-methyl-3-oxo-3-phenylpropyl) 4-methylbenzenesulfonate
CID 18362467
(2-Benzoyl-2-hydroxy-3-oxobutyl) 4-methylbenzenesulfonate
CID 20043158
(2-Hydroxy-2-methyl-3-oxo-3-phenylpropyl) 4-dodecylbenzenesulfonate
CID 20043159
(3-Hydroxy-3-methyl-4-oxo-4-phenylbutan-2-yl) 4-methylbenzenesulfonate
CID 20043166
(4-Cyclohexyl-3,3-dimethyl-2-oxobutyl) 4-methylbenzenesulfonate
CID 20457005
(3-Cyclohexyl-3-methyl-2-oxobutyl) 4-methylbenzenesulfonate
CID 20457008

Frequently Asked Questions

What is the IUPAC name of 3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl 4-methylbenzenesulfonate?
The IUPAC name of 3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl 4-methylbenzenesulfonate (CID 118440042) is 3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl 4-methylbenzenesulfonate is CC1=C(CCCOS(=O)(=O)c2ccc(C)cc2)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1.
What is the InChIKey of 3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl 4-methylbenzenesulfonate?
The InChIKey is JBJGDVYXHSVWKN-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H28O5S/c1-15-7-9-18(10-8-15)30(27,28)29-13-5-6-19-16(2)14-20-21(19)17(3)24(11-12-24)23(4,26)22(20)25/h7-10,14,26H,5-6,11-13H2,1-4H3/t23-/m0/s1.
What are the key properties of 3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl 4-methylbenzenesulfonate?
3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl 4-methylbenzenesulfonate has a molecular weight of 428.55 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 118440042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).