bis(1-(5-hydroxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl)ethanone);1-(5-hydroxy-3,3,4,6-tetramethyloxan-2-yl)ethanone;tris(1-(5-hydroxy-3,3,4-trimethyl-6-phenylsulfanyloxan-2-yl)ethanone)

C89H126O18S5 — CID 54043363

IUPACbis(1-(5-hydroxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl)ethanone);1-(5-hydroxy-3,3,4,6-tetramethyloxan-2-yl)ethanone;tris(1-(5-hydroxy-3,3,4-trimethyl-6-phenylsulfanyloxan-2-yl)ethanone)
SMILESCC(=O)C1OC(C)C(O)C(C)C1(C)C.CC(=O)C1OC(Sc2ccccc2)C(O)C(C)C1(C)C.CC(=O)C1OC(Sc2ccccc2)C(O)C(C)C1(C)C.CC(=O)C1OC(Sc2ccccc2)C(O)C(C)C1(C)C.CC(=O)C1OC(Sc2ccccc2)C(O)C(C)C1C.CC(=O)C1OC(Sc2ccccc2)C(O)C(C)C1C
InChIInChI=1S/3C16H22O3S.2C15H20O3S.C11H20O3/c3*1-10-13(18)15(20-12-8-6-5-7-9-12)19-14(11(2)17)16(10,3)4;2*1-9-10(2)14(11(3)16)18-15(13(9)17)19-12-7-5-4-6-8-12;1-6-9(13)8(3)14-10(7(2)12)11(6,4)5/h3*5-10,13-15,18H,1-4H3;2*4-10,13-15,17H,1-3H3;6,8-10,13H,1-5H3
InChIKeyLNWOHPKZODMPKN-UHFFFAOYSA-N
MW1644.30 g/mol
LogP16.18
Rot. Bonds16

About bis(1-(5-hydroxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl)ethanone);1-(5-hydroxy-3,3,4,6-tetramethyloxan-2-yl)ethanone;tris(1-(5-hydroxy-3,3,4-trimethyl-6-phenylsulfanyloxan-2-yl)ethanone)

bis(1-(5-hydroxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl)ethanone);1-(5-hydroxy-3,3,4,6-tetramethyloxan-2-yl)ethanone;tris(1-(5-hydroxy-3,3,4-trimethyl-6-phenylsulfanyloxan-2-yl)ethanone) (PubChem CID 54043363) has the molecular formula C89H126O18S5 and a molecular weight of 1644.30 g/mol. Its IUPAC name is bis(1-(5-hydroxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl)ethanone);1-(5-hydroxy-3,3,4,6-tetramethyloxan-2-yl)ethanone;tris(1-(5-hydroxy-3,3,4-trimethyl-6-phenylsulfanyloxan-2-yl)ethanone).

Molecular Properties

Compound Namebis(1-(5-hydroxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl)ethanone);1-(5-hydroxy-3,3,4,6-tetramethyloxan-2-yl)ethanone;tris(1-(5-hydroxy-3,3,4-trimethyl-6-phenylsulfanyloxan-2-yl)ethanone)
PubChem CID54043363
Molecular FormulaC89H126O18S5
Molecular Weight1644.30 g/mol
Exact Mass1642.75
IUPAC Namebis(1-(5-hydroxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl)ethanone);1-(5-hydroxy-3,3,4,6-tetramethyloxan-2-yl)ethanone;tris(1-(5-hydroxy-3,3,4-trimethyl-6-phenylsulfanyloxan-2-yl)ethanone)
SMILESCC(=O)C1OC(C)C(O)C(C)C1(C)C.CC(=O)C1OC(Sc2ccccc2)C(O)C(C)C1(C)C.CC(=O)C1OC(Sc2ccccc2)C(O)C(C)C1(C)C.CC(=O)C1OC(Sc2ccccc2)C(O)C(C)C1(C)C.CC(=O)C1OC(Sc2ccccc2)C(O)C(C)C1C.CC(=O)C1OC(Sc2ccccc2)C(O)C(C)C1C
InChIInChI=1S/3C16H22O3S.2C15H20O3S.C11H20O3/c3*1-10-13(18)15(20-12-8-6-5-7-9-12)19-14(11(2)17)16(10,3)4;2*1-9-10(2)14(11(3)16)18-15(13(9)17)19-12-7-5-4-6-8-12;1-6-9(13)8(3)14-10(7(2)12)11(6,4)5/h3*5-10,13-15,18H,1-4H3;2*4-10,13-15,17H,1-3H3;6,8-10,13H,1-5H3
InChIKeyLNWOHPKZODMPKN-UHFFFAOYSA-N
XLogP16.18
TPSA279.18 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds16
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001644.30
LogP ≤ 516.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Analyze bis(1-(5-hydroxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl)ethanone);1-(5-hydroxy-3,3,4,6-tetramethyloxan-2-yl)ethanone;tris(1-(5-hydroxy-3,3,4-trimethyl-6-phenylsulfanyloxan-2-yl)ethanone) with MolForge

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Related Compounds

Bis(1-(5-hydroxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl)ethanone);bis(1-(5-hydroxy-3,3,4-trimethyl-6-phenylsulfanyloxan-2-yl)ethanone)
CID 90716651
methane;bis(methyl (2R,4R,5R)-6-[(1R,2R)-1,2-dihydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate);bis(methyl (2R,4R,5R)-4,5-dimethyl-6-[(2R,3R)-3-methylpentan-2-yl]-2-phenylsulfanyloxane-2-carboxylate);methyl (2R,4R,5R)-6-[(1R,2R)-1-hydroxy-2-methylbutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate
CID 157266372
Bis(1-(5-hydroxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl)ethanone);1-(5-hydroxy-3,3,4,6-tetramethyloxan-2-yl)ethanone;bis(1-(5-hydroxy-3,4,6-trimethyloxan-2-yl)ethanone);tris(1-(5-hydroxy-3,3,4-trimethyl-6-phenylsulfanyloxan-2-yl)ethanone);methane
CID 158464871
Tetrakis(1-(5-hydroxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl)ethanone);tetrakis(1-(5-hydroxy-3,3,4-trimethyl-6-phenylsulfanyloxan-2-yl)ethanone);methane
CID 159641992
(2R,4R,5R)-5-(2,5-dioxohexyl)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methyl (2S,4R,5R)-6-[(1R,2R)-1-acetyloxy-2-hydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate;methyl (2S,4R,5R)-5-(2,5-dioxohexyl)-4-hydroxy-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;methyl (2S,4R,5R)-4-hydroxy-5-methyl-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 160377888

Frequently Asked Questions

What is the IUPAC name of bis(1-(5-hydroxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl)ethanone);1-(5-hydroxy-3,3,4,6-tetramethyloxan-2-yl)ethanone;tris(1-(5-hydroxy-3,3,4-trimethyl-6-phenylsulfanyloxan-2-yl)ethanone)?
The IUPAC name of bis(1-(5-hydroxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl)ethanone);1-(5-hydroxy-3,3,4,6-tetramethyloxan-2-yl)ethanone;tris(1-(5-hydroxy-3,3,4-trimethyl-6-phenylsulfanyloxan-2-yl)ethanone) (CID 54043363) is bis(1-(5-hydroxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl)ethanone);1-(5-hydroxy-3,3,4,6-tetramethyloxan-2-yl)ethanone;tris(1-(5-hydroxy-3,3,4-trimethyl-6-phenylsulfanyloxan-2-yl)ethanone).
What is the SMILES notation for bis(1-(5-hydroxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl)ethanone);1-(5-hydroxy-3,3,4,6-tetramethyloxan-2-yl)ethanone;tris(1-(5-hydroxy-3,3,4-trimethyl-6-phenylsulfanyloxan-2-yl)ethanone)?
The canonical SMILES for bis(1-(5-hydroxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl)ethanone);1-(5-hydroxy-3,3,4,6-tetramethyloxan-2-yl)ethanone;tris(1-(5-hydroxy-3,3,4-trimethyl-6-phenylsulfanyloxan-2-yl)ethanone) is CC(=O)C1OC(C)C(O)C(C)C1(C)C.CC(=O)C1OC(Sc2ccccc2)C(O)C(C)C1(C)C.CC(=O)C1OC(Sc2ccccc2)C(O)C(C)C1(C)C.CC(=O)C1OC(Sc2ccccc2)C(O)C(C)C1(C)C.CC(=O)C1OC(Sc2ccccc2)C(O)C(C)C1C.CC(=O)C1OC(Sc2ccccc2)C(O)C(C)C1C.
What is the InChIKey of bis(1-(5-hydroxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl)ethanone);1-(5-hydroxy-3,3,4,6-tetramethyloxan-2-yl)ethanone;tris(1-(5-hydroxy-3,3,4-trimethyl-6-phenylsulfanyloxan-2-yl)ethanone)?
The InChIKey is LNWOHPKZODMPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/3C16H22O3S.2C15H20O3S.C11H20O3/c3*1-10-13(18)15(20-12-8-6-5-7-9-12)19-14(11(2)17)16(10,3)4;2*1-9-10(2)14(11(3)16)18-15(13(9)17)19-12-7-5-4-6-8-12;1-6-9(13)8(3)14-10(7(2)12)11(6,4)5/h3*5-10,13-15,18H,1-4H3;2*4-10,13-15,17H,1-3H3;6,8-10,13H,1-5H3.
What are the key properties of bis(1-(5-hydroxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl)ethanone);1-(5-hydroxy-3,3,4,6-tetramethyloxan-2-yl)ethanone;tris(1-(5-hydroxy-3,3,4-trimethyl-6-phenylsulfanyloxan-2-yl)ethanone)?
bis(1-(5-hydroxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl)ethanone);1-(5-hydroxy-3,3,4,6-tetramethyloxan-2-yl)ethanone;tris(1-(5-hydroxy-3,3,4-trimethyl-6-phenylsulfanyloxan-2-yl)ethanone) has a molecular weight of 1644.30 g/mol, XLogP of 16.18, 16 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(5-hydroxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl)ethanone);1-(5-hydroxy-3,3,4,6-tetramethyloxan-2-yl)ethanone;tris(1-(5-hydroxy-3,3,4-trimethyl-6-phenylsulfanyloxan-2-yl)ethanone) is sourced from PubChem (CID 54043363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).