ethane;6-ethenyl-5-hydroxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;6-ethyl-5-hydroxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;5-hydroxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one

C48H72O12Si3 — CID 159578866

IUPACethane;6-ethenyl-5-hydroxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;6-ethyl-5-hydroxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;5-hydroxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
SMILESC=Cc1c(O)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2.CC.CCc1c(O)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2.Cc1c(O)cc(OCC[Si](C)(C)C)c2c1COC2=O
InChIInChI=1S/C16H24O4Si.C16H22O4Si.C14H20O4Si.C2H6/c2*1-6-11-14(17)10(2)12-9-20-16(18)13(12)15(11)19-7-8-21(3,4)5;1-9-10-8-18-14(16)13(10)12(7-11(9)15)17-5-6-19(2,3)4;1-2/h17H,6-9H2,1-5H3;6,17H,1,7-9H2,2-5H3;7,15H,5-6,8H2,1-4H3;1-2H3
InChIKeyMITCZNQWEHOEBN-UHFFFAOYSA-N
MW925.35 g/mol
LogP11.50
Rot. Bonds14

About ethane;6-ethenyl-5-hydroxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;6-ethyl-5-hydroxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;5-hydroxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one

ethane;6-ethenyl-5-hydroxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;6-ethyl-5-hydroxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;5-hydroxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one (PubChem CID 159578866) has the molecular formula C48H72O12Si3 and a molecular weight of 925.35 g/mol. Its IUPAC name is ethane;6-ethenyl-5-hydroxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;6-ethyl-5-hydroxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;5-hydroxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Nameethane;6-ethenyl-5-hydroxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;6-ethyl-5-hydroxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;5-hydroxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
PubChem CID159578866
Molecular FormulaC48H72O12Si3
Molecular Weight925.35 g/mol
Exact Mass924.43
IUPAC Nameethane;6-ethenyl-5-hydroxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;6-ethyl-5-hydroxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;5-hydroxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
SMILESC=Cc1c(O)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2.CC.CCc1c(O)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2.Cc1c(O)cc(OCC[Si](C)(C)C)c2c1COC2=O
InChIInChI=1S/C16H24O4Si.C16H22O4Si.C14H20O4Si.C2H6/c2*1-6-11-14(17)10(2)12-9-20-16(18)13(12)15(11)19-7-8-21(3,4)5;1-9-10-8-18-14(16)13(10)12(7-11(9)15)17-5-6-19(2,3)4;1-2/h17H,6-9H2,1-5H3;6,17H,1,7-9H2,2-5H3;7,15H,5-6,8H2,1-4H3;1-2H3
InChIKeyMITCZNQWEHOEBN-UHFFFAOYSA-N
XLogP11.50
TPSA167.28 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.35
LogP ≤ 511.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze ethane;6-ethenyl-5-hydroxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;6-ethyl-5-hydroxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;5-hydroxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;6-ethenyl-5-hydroxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;6-ethyl-5-hydroxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;5-hydroxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one?
The IUPAC name of ethane;6-ethenyl-5-hydroxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;6-ethyl-5-hydroxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;5-hydroxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one (CID 159578866) is ethane;6-ethenyl-5-hydroxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;6-ethyl-5-hydroxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;5-hydroxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one.
What is the SMILES notation for ethane;6-ethenyl-5-hydroxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;6-ethyl-5-hydroxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;5-hydroxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one?
The canonical SMILES for ethane;6-ethenyl-5-hydroxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;6-ethyl-5-hydroxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;5-hydroxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one is C=Cc1c(O)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2.CC.CCc1c(O)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2.Cc1c(O)cc(OCC[Si](C)(C)C)c2c1COC2=O.
What is the InChIKey of ethane;6-ethenyl-5-hydroxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;6-ethyl-5-hydroxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;5-hydroxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one?
The InChIKey is MITCZNQWEHOEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4Si.C16H22O4Si.C14H20O4Si.C2H6/c2*1-6-11-14(17)10(2)12-9-20-16(18)13(12)15(11)19-7-8-21(3,4)5;1-9-10-8-18-14(16)13(10)12(7-11(9)15)17-5-6-19(2,3)4;1-2/h17H,6-9H2,1-5H3;6,17H,1,7-9H2,2-5H3;7,15H,5-6,8H2,1-4H3;1-2H3.
What are the key properties of ethane;6-ethenyl-5-hydroxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;6-ethyl-5-hydroxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;5-hydroxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one?
ethane;6-ethenyl-5-hydroxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;6-ethyl-5-hydroxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;5-hydroxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one has a molecular weight of 925.35 g/mol, XLogP of 11.50, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-ethenyl-5-hydroxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;6-ethyl-5-hydroxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;5-hydroxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one is sourced from PubChem (CID 159578866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).