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)

C62H84O12S4 — CID 90716651

IUPACbis(1-(5-hydroxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl)ethanone);bis(1-(5-hydroxy-3,3,4-trimethyl-6-phenylsulfanyloxan-2-yl)ethanone)
SMILESCC(=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/2C16H22O3S.2C15H20O3S/c2*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/h2*5-10,13-15,18H,1-4H3;2*4-10,13-15,17H,1-3H3
InChIKeyXIQUYQMUEVKHLS-UHFFFAOYSA-N
MW1149.61 g/mol
LogP11.68
Rot. Bonds12

About 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)

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) (PubChem CID 90716651) has the molecular formula C62H84O12S4 and a molecular weight of 1149.61 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Namebis(1-(5-hydroxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl)ethanone);bis(1-(5-hydroxy-3,3,4-trimethyl-6-phenylsulfanyloxan-2-yl)ethanone)
PubChem CID90716651
Molecular FormulaC62H84O12S4
Molecular Weight1149.61 g/mol
Exact Mass1148.48
IUPAC Namebis(1-(5-hydroxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl)ethanone);bis(1-(5-hydroxy-3,3,4-trimethyl-6-phenylsulfanyloxan-2-yl)ethanone)
SMILESCC(=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/2C16H22O3S.2C15H20O3S/c2*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/h2*5-10,13-15,18H,1-4H3;2*4-10,13-15,17H,1-3H3
InChIKeyXIQUYQMUEVKHLS-UHFFFAOYSA-N
XLogP11.68
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001149.61
LogP ≤ 511.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 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) with MolForge

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Related Compounds

1-(5-Hydroxy-3,3,4-trimethyl-6-phenylsulfanyloxan-2-yl)ethanone
CID 20677803
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
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

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is 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);bis(1-(5-hydroxy-3,3,4-trimethyl-6-phenylsulfanyloxan-2-yl)ethanone)?
The InChIKey is XIQUYQMUEVKHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H22O3S.2C15H20O3S/c2*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/h2*5-10,13-15,18H,1-4H3;2*4-10,13-15,17H,1-3H3.
What are the key properties of 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)?
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) has a molecular weight of 1149.61 g/mol, XLogP of 11.68, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 90716651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).