2-[(1R,3aR,4S,7aR)-4-(1-ethoxyethoxy)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl 4-methylbenzenesulfonate

C24H38O5S — CID 22841414

IUPAC2-[(1R,3aR,4S,7aR)-4-(1-ethoxyethoxy)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl 4-methylbenzenesulfonate
SMILESCCOC(C)O[C@H]1CCC[C@]2(C)[C@@H](C(C)COS(=O)(=O)c3ccc(C)cc3)CC[C@@H]12
InChIInChI=1S/C24H38O5S/c1-6-27-19(4)29-23-8-7-15-24(5)21(13-14-22(23)24)18(3)16-28-30(25,26)20-11-9-17(2)10-12-20/h9-12,18-19,21-23H,6-8,13-16H2,1-5H3/t18?,19?,21-,22+,23+,24-/m1/s1
InChIKeyRHXYTPQDHQEPCV-MPSRERAZSA-N
MW438.63 g/mol
LogP5.32
Rot. Bonds9

About 2-[(1R,3aR,4S,7aR)-4-(1-ethoxyethoxy)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl 4-methylbenzenesulfonate

2-[(1R,3aR,4S,7aR)-4-(1-ethoxyethoxy)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl 4-methylbenzenesulfonate (PubChem CID 22841414) has the molecular formula C24H38O5S and a molecular weight of 438.63 g/mol. Its IUPAC name is 2-[(1R,3aR,4S,7aR)-4-(1-ethoxyethoxy)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[(1R,3aR,4S,7aR)-4-(1-ethoxyethoxy)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl 4-methylbenzenesulfonate
PubChem CID22841414
Molecular FormulaC24H38O5S
Molecular Weight438.63 g/mol
Exact Mass438.24
IUPAC Name2-[(1R,3aR,4S,7aR)-4-(1-ethoxyethoxy)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl 4-methylbenzenesulfonate
SMILESCCOC(C)O[C@H]1CCC[C@]2(C)[C@@H](C(C)COS(=O)(=O)c3ccc(C)cc3)CC[C@@H]12
InChIInChI=1S/C24H38O5S/c1-6-27-19(4)29-23-8-7-15-24(5)21(13-14-22(23)24)18(3)16-28-30(25,26)20-11-9-17(2)10-12-20/h9-12,18-19,21-23H,6-8,13-16H2,1-5H3/t18?,19?,21-,22+,23+,24-/m1/s1
InChIKeyRHXYTPQDHQEPCV-MPSRERAZSA-N
XLogP5.32
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.63
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[(1R,3aR,4S,7aR)-4-(1-ethoxyethoxy)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3aR,4S,7aR)-4-(1-ethoxyethoxy)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[(1R,3aR,4S,7aR)-4-(1-ethoxyethoxy)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl 4-methylbenzenesulfonate (CID 22841414) is 2-[(1R,3aR,4S,7aR)-4-(1-ethoxyethoxy)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[(1R,3aR,4S,7aR)-4-(1-ethoxyethoxy)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[(1R,3aR,4S,7aR)-4-(1-ethoxyethoxy)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl 4-methylbenzenesulfonate is CCOC(C)O[C@H]1CCC[C@]2(C)[C@@H](C(C)COS(=O)(=O)c3ccc(C)cc3)CC[C@@H]12.
What is the InChIKey of 2-[(1R,3aR,4S,7aR)-4-(1-ethoxyethoxy)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl 4-methylbenzenesulfonate?
The InChIKey is RHXYTPQDHQEPCV-MPSRERAZSA-N. The full InChI is InChI=1S/C24H38O5S/c1-6-27-19(4)29-23-8-7-15-24(5)21(13-14-22(23)24)18(3)16-28-30(25,26)20-11-9-17(2)10-12-20/h9-12,18-19,21-23H,6-8,13-16H2,1-5H3/t18?,19?,21-,22+,23+,24-/m1/s1.
What are the key properties of 2-[(1R,3aR,4S,7aR)-4-(1-ethoxyethoxy)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl 4-methylbenzenesulfonate?
2-[(1R,3aR,4S,7aR)-4-(1-ethoxyethoxy)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl 4-methylbenzenesulfonate has a molecular weight of 438.63 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3aR,4S,7aR)-4-(1-ethoxyethoxy)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 22841414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).