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

C18H21ClO6S — CID 18684687

IUPAC[3-(2-chloro-4-methylphenyl)-8-methoxy-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] methanesulfonate
SMILESCOC1CCC2(CC1)OC(=O)C(c1ccc(C)cc1Cl)=C2OS(C)(=O)=O
InChIInChI=1S/C18H21ClO6S/c1-11-4-5-13(14(19)10-11)15-16(25-26(3,21)22)18(24-17(15)20)8-6-12(23-2)7-9-18/h4-5,10,12H,6-9H2,1-3H3
InChIKeyAUSCXCDVZXMCRO-UHFFFAOYSA-N
MW400.88 g/mol
LogP3.22
Rot. Bonds4

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

[3-(2-chloro-4-methylphenyl)-8-methoxy-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] methanesulfonate (PubChem CID 18684687) has the molecular formula C18H21ClO6S and a molecular weight of 400.88 g/mol. Its IUPAC name is [3-(2-chloro-4-methylphenyl)-8-methoxy-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] methanesulfonate.

Molecular Properties

Compound Name[3-(2-chloro-4-methylphenyl)-8-methoxy-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] methanesulfonate
PubChem CID18684687
Molecular FormulaC18H21ClO6S
Molecular Weight400.88 g/mol
Exact Mass400.07
IUPAC Name[3-(2-chloro-4-methylphenyl)-8-methoxy-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] methanesulfonate
SMILESCOC1CCC2(CC1)OC(=O)C(c1ccc(C)cc1Cl)=C2OS(C)(=O)=O
InChIInChI=1S/C18H21ClO6S/c1-11-4-5-13(14(19)10-11)15-16(25-26(3,21)22)18(24-17(15)20)8-6-12(23-2)7-9-18/h4-5,10,12H,6-9H2,1-3H3
InChIKeyAUSCXCDVZXMCRO-UHFFFAOYSA-N
XLogP3.22
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.88
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-(2-chloro-4-methylphenyl)-8-methoxy-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] methanesulfonate with MolForge

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Related Compounds

[3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2-methylpropyl carbonate
CID 18710417
[3-(2,4-dichlorophenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 66797755
[3-[3-(4-chlorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2-methylpropanoate
CID 23390514
4'-methoxy-5-(3-methylphenyl)spiro[1-benzofuran-2,1'-cyclohexane]-3-one
CID 118592314
3-(2,3-dichloro-6-methylphenyl)-8-methoxy-1-oxaspiro[4.5]decane-2,4-dione
CID 91192432
3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-7-methoxy-1-oxaspiro[4.5]dec-3-en-2-one
CID 67374647
3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one
CID 169451318
[4-(2,5-dimethylphenyl)-9-methoxy-3-oxa-1-azaspiro[5.5]undec-4-en-5-yl] ethyl carbonate
CID 71079165
[3-(2-chloro-6-methoxy-4-methylphenyl)-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] ethyl carbonate
CID 59030264
[3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] cyclopropanecarboxylate
CID 59141990
3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one
CID 59614606
1-(2-chloro-5-methylphenyl)-4-methoxypiperidine
CID 142618603

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloro-4-methylphenyl)-8-methoxy-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] methanesulfonate?
The IUPAC name of [3-(2-chloro-4-methylphenyl)-8-methoxy-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] methanesulfonate (CID 18684687) is [3-(2-chloro-4-methylphenyl)-8-methoxy-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] methanesulfonate.
What is the SMILES notation for [3-(2-chloro-4-methylphenyl)-8-methoxy-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] methanesulfonate?
The canonical SMILES for [3-(2-chloro-4-methylphenyl)-8-methoxy-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] methanesulfonate is COC1CCC2(CC1)OC(=O)C(c1ccc(C)cc1Cl)=C2OS(C)(=O)=O.
What is the InChIKey of [3-(2-chloro-4-methylphenyl)-8-methoxy-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] methanesulfonate?
The InChIKey is AUSCXCDVZXMCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClO6S/c1-11-4-5-13(14(19)10-11)15-16(25-26(3,21)22)18(24-17(15)20)8-6-12(23-2)7-9-18/h4-5,10,12H,6-9H2,1-3H3.
What are the key properties of [3-(2-chloro-4-methylphenyl)-8-methoxy-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] methanesulfonate?
[3-(2-chloro-4-methylphenyl)-8-methoxy-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] methanesulfonate has a molecular weight of 400.88 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloro-4-methylphenyl)-8-methoxy-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] methanesulfonate is sourced from PubChem (CID 18684687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).