(2'-methyl-3'-oxospiro[1,3-dioxolane-2,7'-bicyclo[2.2.2]oct-5-ene]-2'-yl)methyl 4-methylbenzenesulfonate

C19H22O6S — CID 117070178

IUPAC(2'-methyl-3'-oxospiro[1,3-dioxolane-2,7'-bicyclo[2.2.2]oct-5-ene]-2'-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(C)C(=O)C3C=CC2C2(C3)OCCO2)cc1
InChIInChI=1S/C19H22O6S/c1-13-3-6-15(7-4-13)26(21,22)25-12-18(2)16-8-5-14(17(18)20)11-19(16)23-9-10-24-19/h3-8,14,16H,9-12H2,1-2H3
InChIKeyQJHIOOJNIKUTIG-UHFFFAOYSA-N
MW378.45 g/mol
LogP2.22
Rot. Bonds4

About (2'-methyl-3'-oxospiro[1,3-dioxolane-2,7'-bicyclo[2.2.2]oct-5-ene]-2'-yl)methyl 4-methylbenzenesulfonate

(2'-methyl-3'-oxospiro[1,3-dioxolane-2,7'-bicyclo[2.2.2]oct-5-ene]-2'-yl)methyl 4-methylbenzenesulfonate (PubChem CID 117070178) has the molecular formula C19H22O6S and a molecular weight of 378.45 g/mol. Its IUPAC name is (2'-methyl-3'-oxospiro[1,3-dioxolane-2,7'-bicyclo[2.2.2]oct-5-ene]-2'-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2'-methyl-3'-oxospiro[1,3-dioxolane-2,7'-bicyclo[2.2.2]oct-5-ene]-2'-yl)methyl 4-methylbenzenesulfonate
PubChem CID117070178
Molecular FormulaC19H22O6S
Molecular Weight378.45 g/mol
Exact Mass378.11
IUPAC Name(2'-methyl-3'-oxospiro[1,3-dioxolane-2,7'-bicyclo[2.2.2]oct-5-ene]-2'-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(C)C(=O)C3C=CC2C2(C3)OCCO2)cc1
InChIInChI=1S/C19H22O6S/c1-13-3-6-15(7-4-13)26(21,22)25-12-18(2)16-8-5-14(17(18)20)11-19(16)23-9-10-24-19/h3-8,14,16H,9-12H2,1-2H3
InChIKeyQJHIOOJNIKUTIG-UHFFFAOYSA-N
XLogP2.22
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2'-methyl-3'-oxospiro[1,3-dioxolane-2,7'-bicyclo[2.2.2]oct-5-ene]-2'-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (2'-methyl-3'-oxospiro[1,3-dioxolane-2,7'-bicyclo[2.2.2]oct-5-ene]-2'-yl)methyl 4-methylbenzenesulfonate (CID 117070178) is (2'-methyl-3'-oxospiro[1,3-dioxolane-2,7'-bicyclo[2.2.2]oct-5-ene]-2'-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (2'-methyl-3'-oxospiro[1,3-dioxolane-2,7'-bicyclo[2.2.2]oct-5-ene]-2'-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (2'-methyl-3'-oxospiro[1,3-dioxolane-2,7'-bicyclo[2.2.2]oct-5-ene]-2'-yl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2(C)C(=O)C3C=CC2C2(C3)OCCO2)cc1.
What is the InChIKey of (2'-methyl-3'-oxospiro[1,3-dioxolane-2,7'-bicyclo[2.2.2]oct-5-ene]-2'-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is QJHIOOJNIKUTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O6S/c1-13-3-6-15(7-4-13)26(21,22)25-12-18(2)16-8-5-14(17(18)20)11-19(16)23-9-10-24-19/h3-8,14,16H,9-12H2,1-2H3.
What are the key properties of (2'-methyl-3'-oxospiro[1,3-dioxolane-2,7'-bicyclo[2.2.2]oct-5-ene]-2'-yl)methyl 4-methylbenzenesulfonate?
(2'-methyl-3'-oxospiro[1,3-dioxolane-2,7'-bicyclo[2.2.2]oct-5-ene]-2'-yl)methyl 4-methylbenzenesulfonate has a molecular weight of 378.45 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'-methyl-3'-oxospiro[1,3-dioxolane-2,7'-bicyclo[2.2.2]oct-5-ene]-2'-yl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 117070178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).