7-(methoxymethyl)-4-(methoxymethylsulfanyloxy)-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one

C22H30O5S — CID 66783713

IUPAC7-(methoxymethyl)-4-(methoxymethylsulfanyloxy)-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCOCSOC1=C(c2c(C)cc(C)cc2C)C(=O)OC12CCCC(COC)C2
InChIInChI=1S/C22H30O5S/c1-14-9-15(2)18(16(3)10-14)19-20(27-28-13-25-5)22(26-21(19)23)8-6-7-17(11-22)12-24-4/h9-10,17H,6-8,11-13H2,1-5H3
InChIKeyRLWBYGWVUBTGMV-UHFFFAOYSA-N
MW406.54 g/mol
LogP4.72
Rot. Bonds7

About 7-(methoxymethyl)-4-(methoxymethylsulfanyloxy)-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one

7-(methoxymethyl)-4-(methoxymethylsulfanyloxy)-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one (PubChem CID 66783713) has the molecular formula C22H30O5S and a molecular weight of 406.54 g/mol. Its IUPAC name is 7-(methoxymethyl)-4-(methoxymethylsulfanyloxy)-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name7-(methoxymethyl)-4-(methoxymethylsulfanyloxy)-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one
PubChem CID66783713
Molecular FormulaC22H30O5S
Molecular Weight406.54 g/mol
Exact Mass406.18
IUPAC Name7-(methoxymethyl)-4-(methoxymethylsulfanyloxy)-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCOCSOC1=C(c2c(C)cc(C)cc2C)C(=O)OC12CCCC(COC)C2
InChIInChI=1S/C22H30O5S/c1-14-9-15(2)18(16(3)10-14)19-20(27-28-13-25-5)22(26-21(19)23)8-6-7-17(11-22)12-24-4/h9-10,17H,6-8,11-13H2,1-5H3
InChIKeyRLWBYGWVUBTGMV-UHFFFAOYSA-N
XLogP4.72
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.54
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-chloro-2-methylphenyl)-7-(methoxymethyl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-1-oxaspiro[4.5]dec-3-en-2-one
CID 118056535
[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate
CID 161078914
[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 2-(1-tricyclo[5.3.1.03,9]undecanyl)acetate
CID 71089057
[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 2-oxo-2-pyrrolidin-1-ylacetate
CID 56849538
[3-(2-cyclopropyl-4,6-dimethylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 66797681
4-[ethoxy(hydroxy)methoxy]-8-(methoxymethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one
CID 123592879
ethyl [8-methoxy-3-(2-methoxy-4,6-dimethylphenyl)-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate
CID 66797798
[3-(2-chloro-6-methoxy-4-methylphenyl)-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] ethyl carbonate
CID 59030264
4-hydroxy-8-methoxy-1-(oxan-3-ylmethoxy)-3-(2,4,6-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-en-2-one
CID 58428052
8-[1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]piperidin-4-yl]oxy-4-[fluoro(methyl)boranyl]oxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one
CID 174320820
[10-(2-methoxy-4,6-dimethylphenyl)-11-oxo-4,12-dioxadispiro[4.2.48.25]tetradec-9-en-9-yl] 2-methylpropanoate
CID 58481370
[3-(4-chloro-2-ethyl-6-methoxyphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 58226431

Frequently Asked Questions

What is the IUPAC name of 7-(methoxymethyl)-4-(methoxymethylsulfanyloxy)-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 7-(methoxymethyl)-4-(methoxymethylsulfanyloxy)-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one (CID 66783713) is 7-(methoxymethyl)-4-(methoxymethylsulfanyloxy)-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 7-(methoxymethyl)-4-(methoxymethylsulfanyloxy)-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 7-(methoxymethyl)-4-(methoxymethylsulfanyloxy)-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one is COCSOC1=C(c2c(C)cc(C)cc2C)C(=O)OC12CCCC(COC)C2.
What is the InChIKey of 7-(methoxymethyl)-4-(methoxymethylsulfanyloxy)-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one?
The InChIKey is RLWBYGWVUBTGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O5S/c1-14-9-15(2)18(16(3)10-14)19-20(27-28-13-25-5)22(26-21(19)23)8-6-7-17(11-22)12-24-4/h9-10,17H,6-8,11-13H2,1-5H3.
What are the key properties of 7-(methoxymethyl)-4-(methoxymethylsulfanyloxy)-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one?
7-(methoxymethyl)-4-(methoxymethylsulfanyloxy)-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one has a molecular weight of 406.54 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(methoxymethyl)-4-(methoxymethylsulfanyloxy)-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 66783713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).