[3-(2-chloro-6-methoxy-4-methylphenyl)-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate

C17H20ClNO6S — CID 59030259

IUPAC[3-(2-chloro-6-methoxy-4-methylphenyl)-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate
SMILESCOc1cc(C)cc(Cl)c1C1=C(OS(C)(=O)=O)C2(CCOCC2)NC1=O
InChIInChI=1S/C17H20ClNO6S/c1-10-8-11(18)13(12(9-10)23-2)14-15(25-26(3,21)22)17(19-16(14)20)4-6-24-7-5-17/h8-9H,4-7H2,1-3H3,(H,19,20)
InChIKeyJYWKRBGQMDDHQK-UHFFFAOYSA-N
MW401.87 g/mol
LogP2.02
Rot. Bonds4

About [3-(2-chloro-6-methoxy-4-methylphenyl)-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate

[3-(2-chloro-6-methoxy-4-methylphenyl)-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate (PubChem CID 59030259) has the molecular formula C17H20ClNO6S and a molecular weight of 401.87 g/mol. Its IUPAC name is [3-(2-chloro-6-methoxy-4-methylphenyl)-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate.

Molecular Properties

Compound Name[3-(2-chloro-6-methoxy-4-methylphenyl)-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate
PubChem CID59030259
Molecular FormulaC17H20ClNO6S
Molecular Weight401.87 g/mol
Exact Mass401.07
IUPAC Name[3-(2-chloro-6-methoxy-4-methylphenyl)-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate
SMILESCOc1cc(C)cc(Cl)c1C1=C(OS(C)(=O)=O)C2(CCOCC2)NC1=O
InChIInChI=1S/C17H20ClNO6S/c1-10-8-11(18)13(12(9-10)23-2)14-15(25-26(3,21)22)17(19-16(14)20)4-6-24-7-5-17/h8-9H,4-7H2,1-3H3,(H,19,20)
InChIKeyJYWKRBGQMDDHQK-UHFFFAOYSA-N
XLogP2.02
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2-chloro-6-methoxy-4-methylphenyl)-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate?
The IUPAC name of [3-(2-chloro-6-methoxy-4-methylphenyl)-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate (CID 59030259) is [3-(2-chloro-6-methoxy-4-methylphenyl)-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate.
What is the SMILES notation for [3-(2-chloro-6-methoxy-4-methylphenyl)-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate?
The canonical SMILES for [3-(2-chloro-6-methoxy-4-methylphenyl)-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate is COc1cc(C)cc(Cl)c1C1=C(OS(C)(=O)=O)C2(CCOCC2)NC1=O.
What is the InChIKey of [3-(2-chloro-6-methoxy-4-methylphenyl)-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate?
The InChIKey is JYWKRBGQMDDHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO6S/c1-10-8-11(18)13(12(9-10)23-2)14-15(25-26(3,21)22)17(19-16(14)20)4-6-24-7-5-17/h8-9H,4-7H2,1-3H3,(H,19,20).
What are the key properties of [3-(2-chloro-6-methoxy-4-methylphenyl)-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate?
[3-(2-chloro-6-methoxy-4-methylphenyl)-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate has a molecular weight of 401.87 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloro-6-methoxy-4-methylphenyl)-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate is sourced from PubChem (CID 59030259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).