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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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).