[(1'R,2'S)-2,2-dimethylspiro[1,3-dioxane-5,3'-bicyclo[2.2.1]hept-5-ene]-2'-yl]methyl 4-methylbenzenesulfonate

C20H26O5S — CID 134832896

IUPAC[(1'R,2'S)-2,2-dimethylspiro[1,3-dioxane-5,3'-bicyclo[2.2.1]hept-5-ene]-2'-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2[C@H]3C=CC(C3)C23COC(C)(C)OC3)cc1
InChIInChI=1S/C20H26O5S/c1-14-4-8-17(9-5-14)26(21,22)25-11-18-15-6-7-16(10-15)20(18)12-23-19(2,3)24-13-20/h4-9,15-16,18H,10-13H2,1-3H3/t15-,16?,18-/m0/s1
InChIKeyOPHQGQDNEKLTLD-SPQDMEGHSA-N
MW378.49 g/mol
LogP3.29
Rot. Bonds4

About [(1'R,2'S)-2,2-dimethylspiro[1,3-dioxane-5,3'-bicyclo[2.2.1]hept-5-ene]-2'-yl]methyl 4-methylbenzenesulfonate

[(1'R,2'S)-2,2-dimethylspiro[1,3-dioxane-5,3'-bicyclo[2.2.1]hept-5-ene]-2'-yl]methyl 4-methylbenzenesulfonate (PubChem CID 134832896) has the molecular formula C20H26O5S and a molecular weight of 378.49 g/mol. Its IUPAC name is [(1'R,2'S)-2,2-dimethylspiro[1,3-dioxane-5,3'-bicyclo[2.2.1]hept-5-ene]-2'-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1'R,2'S)-2,2-dimethylspiro[1,3-dioxane-5,3'-bicyclo[2.2.1]hept-5-ene]-2'-yl]methyl 4-methylbenzenesulfonate
PubChem CID134832896
Molecular FormulaC20H26O5S
Molecular Weight378.49 g/mol
Exact Mass378.15
IUPAC Name[(1'R,2'S)-2,2-dimethylspiro[1,3-dioxane-5,3'-bicyclo[2.2.1]hept-5-ene]-2'-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2[C@H]3C=CC(C3)C23COC(C)(C)OC3)cc1
InChIInChI=1S/C20H26O5S/c1-14-4-8-17(9-5-14)26(21,22)25-11-18-15-6-7-16(10-15)20(18)12-23-19(2,3)24-13-20/h4-9,15-16,18H,10-13H2,1-3H3/t15-,16?,18-/m0/s1
InChIKeyOPHQGQDNEKLTLD-SPQDMEGHSA-N
XLogP3.29
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 53.29
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'}

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Related Compounds

Bicyclo[2.2.1]hept-5-ene-2,3-diylbis(methylene) bis(4-methylbenzenesulfonate)
CID 420983
(7,7-Diethoxy-3-((((4-methylphenyl)sulfonyl)oxy)methyl)bicyclo[2.2.1]hept-5-en-2-yl)methyl 4-methylbenzenesulfonate
CID 384299
[3-[(4-Methylphenyl)sulfonyloxymethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl 4-methylbenzenesulfonate
CID 425388
5,6-Bis(endo-p-toluenesulfonyloxymethyl)-bicyclo[2.2.1]hept-2-ene
CID 13283279
[(2S,4R,6S)-4-(methoxymethoxy)-6-methyloxan-2-yl]methyl 4-methylbenzenesulfonate
CID 46218132
[(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
(1S,4S,7R)-1,7-dimethyl-7-((Z)-4-methylpenta-1,4-dien-1-yl)bicyclo[2.2.1]hept-2-en-2-yl 4-methylbenzenesulfonate
CID 162623225
[(1S,4S)-2-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl 4-methylbenzenesulfonate
CID 11964349
[2,3-Dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl 4-methylbenzenesulfonate
CID 421505
[(1R,2R,3S)-2-(bromomethyl)-2,3-dimethyl-3-(oxan-2-yloxymethyl)cyclopentyl]methyl 4-methylbenzenesulfonate
CID 12991901
2-(2,2-Dimethyl-1,3-dioxan-5-yl)ethyl 4-methylbenzenesulfonate
CID 14605481
3,3-Dimethyl-9-tosyloxy-1,5-dioxaspiro[5.5]undecane
CID 19694029

Frequently Asked Questions

What is the IUPAC name of [(1'R,2'S)-2,2-dimethylspiro[1,3-dioxane-5,3'-bicyclo[2.2.1]hept-5-ene]-2'-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(1'R,2'S)-2,2-dimethylspiro[1,3-dioxane-5,3'-bicyclo[2.2.1]hept-5-ene]-2'-yl]methyl 4-methylbenzenesulfonate (CID 134832896) is [(1'R,2'S)-2,2-dimethylspiro[1,3-dioxane-5,3'-bicyclo[2.2.1]hept-5-ene]-2'-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(1'R,2'S)-2,2-dimethylspiro[1,3-dioxane-5,3'-bicyclo[2.2.1]hept-5-ene]-2'-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(1'R,2'S)-2,2-dimethylspiro[1,3-dioxane-5,3'-bicyclo[2.2.1]hept-5-ene]-2'-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2[C@H]3C=CC(C3)C23COC(C)(C)OC3)cc1.
What is the InChIKey of [(1'R,2'S)-2,2-dimethylspiro[1,3-dioxane-5,3'-bicyclo[2.2.1]hept-5-ene]-2'-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is OPHQGQDNEKLTLD-SPQDMEGHSA-N. The full InChI is InChI=1S/C20H26O5S/c1-14-4-8-17(9-5-14)26(21,22)25-11-18-15-6-7-16(10-15)20(18)12-23-19(2,3)24-13-20/h4-9,15-16,18H,10-13H2,1-3H3/t15-,16?,18-/m0/s1.
What are the key properties of [(1'R,2'S)-2,2-dimethylspiro[1,3-dioxane-5,3'-bicyclo[2.2.1]hept-5-ene]-2'-yl]methyl 4-methylbenzenesulfonate?
[(1'R,2'S)-2,2-dimethylspiro[1,3-dioxane-5,3'-bicyclo[2.2.1]hept-5-ene]-2'-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 378.49 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'R,2'S)-2,2-dimethylspiro[1,3-dioxane-5,3'-bicyclo[2.2.1]hept-5-ene]-2'-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 134832896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).