[(1S,2R,8aR)-2-ethynyl-5',5',8a-trimethylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxane]-1-yl]methyl 4-methylbenzenesulfonate

C26H34O5S — CID 162414309

IUPAC[(1S,2R,8aR)-2-ethynyl-5',5',8a-trimethylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxane]-1-yl]methyl 4-methylbenzenesulfonate
SMILESC#C[C@@H]1CC=C2CC3(CC[C@]2(C)[C@H]1COS(=O)(=O)c1ccc(C)cc1)OCC(C)(C)CO3
InChIInChI=1S/C26H34O5S/c1-6-20-9-10-21-15-26(29-17-24(3,4)18-30-26)14-13-25(21,5)23(20)16-31-32(27,28)22-11-7-19(2)8-12-22/h1,7-8,10-12,20,23H,9,13-18H2,2-5H3/t20-,23+,25+/m1/s1
InChIKeyYQLMRAXZKXRWMG-PBXXJUDPSA-N
MW458.62 g/mol
LogP4.86
Rot. Bonds4

About [(1S,2R,8aR)-2-ethynyl-5',5',8a-trimethylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxane]-1-yl]methyl 4-methylbenzenesulfonate

[(1S,2R,8aR)-2-ethynyl-5',5',8a-trimethylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxane]-1-yl]methyl 4-methylbenzenesulfonate (PubChem CID 162414309) has the molecular formula C26H34O5S and a molecular weight of 458.62 g/mol. Its IUPAC name is [(1S,2R,8aR)-2-ethynyl-5',5',8a-trimethylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxane]-1-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,2R,8aR)-2-ethynyl-5',5',8a-trimethylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxane]-1-yl]methyl 4-methylbenzenesulfonate
PubChem CID162414309
Molecular FormulaC26H34O5S
Molecular Weight458.62 g/mol
Exact Mass458.21
IUPAC Name[(1S,2R,8aR)-2-ethynyl-5',5',8a-trimethylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxane]-1-yl]methyl 4-methylbenzenesulfonate
SMILESC#C[C@@H]1CC=C2CC3(CC[C@]2(C)[C@H]1COS(=O)(=O)c1ccc(C)cc1)OCC(C)(C)CO3
InChIInChI=1S/C26H34O5S/c1-6-20-9-10-21-15-26(29-17-24(3,4)18-30-26)14-13-25(21,5)23(20)16-31-32(27,28)22-11-7-19(2)8-12-22/h1,7-8,10-12,20,23H,9,13-18H2,2-5H3/t20-,23+,25+/m1/s1
InChIKeyYQLMRAXZKXRWMG-PBXXJUDPSA-N
XLogP4.86
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.62
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,2R,8aR)-2-ethynyl-5',5',8a-trimethylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxane]-1-yl]methyl 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,8aR)-2-ethynyl-5',5',8a-trimethylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxane]-1-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(1S,2R,8aR)-2-ethynyl-5',5',8a-trimethylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxane]-1-yl]methyl 4-methylbenzenesulfonate (CID 162414309) is [(1S,2R,8aR)-2-ethynyl-5',5',8a-trimethylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxane]-1-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,2R,8aR)-2-ethynyl-5',5',8a-trimethylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxane]-1-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,2R,8aR)-2-ethynyl-5',5',8a-trimethylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxane]-1-yl]methyl 4-methylbenzenesulfonate is C#C[C@@H]1CC=C2CC3(CC[C@]2(C)[C@H]1COS(=O)(=O)c1ccc(C)cc1)OCC(C)(C)CO3.
What is the InChIKey of [(1S,2R,8aR)-2-ethynyl-5',5',8a-trimethylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxane]-1-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is YQLMRAXZKXRWMG-PBXXJUDPSA-N. The full InChI is InChI=1S/C26H34O5S/c1-6-20-9-10-21-15-26(29-17-24(3,4)18-30-26)14-13-25(21,5)23(20)16-31-32(27,28)22-11-7-19(2)8-12-22/h1,7-8,10-12,20,23H,9,13-18H2,2-5H3/t20-,23+,25+/m1/s1.
What are the key properties of [(1S,2R,8aR)-2-ethynyl-5',5',8a-trimethylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxane]-1-yl]methyl 4-methylbenzenesulfonate?
[(1S,2R,8aR)-2-ethynyl-5',5',8a-trimethylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxane]-1-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 458.62 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,8aR)-2-ethynyl-5',5',8a-trimethylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxane]-1-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 162414309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).