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

C24H28O4S — CID 121458929

IUPAC3-[(5S)-2,5,7-trimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]propyl 4-methylbenzenesulfonate
SMILESCC1=C(CCCOS(=O)(=O)c2ccc(C)cc2)C2=C(C)C3(CC3)[C@H](C)C(=O)C2=C1
InChIInChI=1S/C24H28O4S/c1-15-7-9-19(10-8-15)29(26,27)28-13-5-6-20-16(2)14-21-22(20)17(3)24(11-12-24)18(4)23(21)25/h7-10,14,18H,5-6,11-13H2,1-4H3/t18-/m1/s1
InChIKeyBCULZSXURNDQJB-GOSISDBHSA-N
MW412.55 g/mol
LogP5.05
Rot. Bonds6

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

3-[(5S)-2,5,7-trimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]propyl 4-methylbenzenesulfonate (PubChem CID 121458929) has the molecular formula C24H28O4S and a molecular weight of 412.55 g/mol. Its IUPAC name is 3-[(5S)-2,5,7-trimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-[(5S)-2,5,7-trimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]propyl 4-methylbenzenesulfonate
PubChem CID121458929
Molecular FormulaC24H28O4S
Molecular Weight412.55 g/mol
Exact Mass412.17
IUPAC Name3-[(5S)-2,5,7-trimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]propyl 4-methylbenzenesulfonate
SMILESCC1=C(CCCOS(=O)(=O)c2ccc(C)cc2)C2=C(C)C3(CC3)[C@H](C)C(=O)C2=C1
InChIInChI=1S/C24H28O4S/c1-15-7-9-19(10-8-15)29(26,27)28-13-5-6-20-16(2)14-21-22(20)17(3)24(11-12-24)18(4)23(21)25/h7-10,14,18H,5-6,11-13H2,1-4H3/t18-/m1/s1
InChIKeyBCULZSXURNDQJB-GOSISDBHSA-N
XLogP5.05
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.55
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-2,5,7-trimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]propyl 4-methylbenzenesulfonate?
The IUPAC name of 3-[(5S)-2,5,7-trimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]propyl 4-methylbenzenesulfonate (CID 121458929) is 3-[(5S)-2,5,7-trimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-[(5S)-2,5,7-trimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]propyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-[(5S)-2,5,7-trimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]propyl 4-methylbenzenesulfonate is CC1=C(CCCOS(=O)(=O)c2ccc(C)cc2)C2=C(C)C3(CC3)[C@H](C)C(=O)C2=C1.
What is the InChIKey of 3-[(5S)-2,5,7-trimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]propyl 4-methylbenzenesulfonate?
The InChIKey is BCULZSXURNDQJB-GOSISDBHSA-N. The full InChI is InChI=1S/C24H28O4S/c1-15-7-9-19(10-8-15)29(26,27)28-13-5-6-20-16(2)14-21-22(20)17(3)24(11-12-24)18(4)23(21)25/h7-10,14,18H,5-6,11-13H2,1-4H3/t18-/m1/s1.
What are the key properties of 3-[(5S)-2,5,7-trimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]propyl 4-methylbenzenesulfonate?
3-[(5S)-2,5,7-trimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]propyl 4-methylbenzenesulfonate has a molecular weight of 412.55 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S)-2,5,7-trimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 121458929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).