6-oxaspiro[3.4]octan-7-ylmethyl 4-methylbenzenesulfonate

C15H20O4S — CID 164605278

IUPAC6-oxaspiro[3.4]octan-7-ylmethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CC3(CCC3)CO2)cc1
InChIInChI=1S/C15H20O4S/c1-12-3-5-14(6-4-12)20(16,17)19-10-13-9-15(11-18-13)7-2-8-15/h3-6,13H,2,7-11H2,1H3
InChIKeyHIYNWXXCAKZKJH-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.66
Rot. Bonds4

About 6-oxaspiro[3.4]octan-7-ylmethyl 4-methylbenzenesulfonate

6-oxaspiro[3.4]octan-7-ylmethyl 4-methylbenzenesulfonate (PubChem CID 164605278) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is 6-oxaspiro[3.4]octan-7-ylmethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name6-oxaspiro[3.4]octan-7-ylmethyl 4-methylbenzenesulfonate
PubChem CID164605278
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name6-oxaspiro[3.4]octan-7-ylmethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CC3(CCC3)CO2)cc1
InChIInChI=1S/C15H20O4S/c1-12-3-5-14(6-4-12)20(16,17)19-10-13-9-15(11-18-13)7-2-8-15/h3-6,13H,2,7-11H2,1H3
InChIKeyHIYNWXXCAKZKJH-UHFFFAOYSA-N
XLogP2.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-4,4-dimethyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 132850180
2-(oxiran-2-ylmethoxymethyl)oxirane;oxiran-2-ylmethyl 4-methylbenzenesulfonate
CID 159519507
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 2723760
[(2R)-5-formyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate
CID 143754382
(5-formyl-1,4-dioxan-2-yl)methyl 4-methylbenzenesulfonate
CID 87579253
[(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate
CID 168857183
(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate
CID 14893699
(2,2-difluorocyclopropyl)methyl 4-methylbenzenesulfonate
CID 86732597
[(4S,5S)-2-tert-butyl-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 51063167
oxiran-2-ylmethyl 4-methylbenzenesulfonate;oxiran-2-ylmethyl 3-nitrobenzenesulfonate
CID 157383449
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398
(2-methyloxiran-2-yl)methyl 4-methylbenzenesulfonate
CID 14237194

Frequently Asked Questions

What is the IUPAC name of 6-oxaspiro[3.4]octan-7-ylmethyl 4-methylbenzenesulfonate?
The IUPAC name of 6-oxaspiro[3.4]octan-7-ylmethyl 4-methylbenzenesulfonate (CID 164605278) is 6-oxaspiro[3.4]octan-7-ylmethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 6-oxaspiro[3.4]octan-7-ylmethyl 4-methylbenzenesulfonate?
The canonical SMILES for 6-oxaspiro[3.4]octan-7-ylmethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CC3(CCC3)CO2)cc1.
What is the InChIKey of 6-oxaspiro[3.4]octan-7-ylmethyl 4-methylbenzenesulfonate?
The InChIKey is HIYNWXXCAKZKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c1-12-3-5-14(6-4-12)20(16,17)19-10-13-9-15(11-18-13)7-2-8-15/h3-6,13H,2,7-11H2,1H3.
What are the key properties of 6-oxaspiro[3.4]octan-7-ylmethyl 4-methylbenzenesulfonate?
6-oxaspiro[3.4]octan-7-ylmethyl 4-methylbenzenesulfonate has a molecular weight of 296.39 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxaspiro[3.4]octan-7-ylmethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 164605278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).