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

C101H154O20S5 — CID 157266372

IUPACmethane;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
SMILESC.CC[C@@H](C)[C@@H](C)C1O[C@](Sc2ccccc2)(C(=O)OC)C[C@@H](C)[C@H]1C.CC[C@@H](C)[C@@H](C)C1O[C@](Sc2ccccc2)(C(=O)OC)C[C@@H](C)[C@H]1C.CC[C@@H](C)[C@@H](O)C1O[C@](Sc2ccccc2)(C(=O)OC)C[C@@H](C)[C@H]1C.CC[C@@H](O)[C@@H](O)C1O[C@](Sc2ccccc2)(C(=O)OC)C[C@@H](C)[C@H]1C.CC[C@@H](O)[C@@H](O)C1O[C@](Sc2ccccc2)(C(=O)OC)C[C@@H](C)[C@H]1C
InChIInChI=1S/2C21H32O3S.C20H30O4S.2C19H28O5S.CH4/c2*1-7-14(2)16(4)19-17(5)15(3)13-21(24-19,20(22)23-6)25-18-11-9-8-10-12-18;1-6-13(2)17(21)18-15(4)14(3)12-20(24-18,19(22)23-5)25-16-10-8-7-9-11-16;2*1-5-15(20)16(21)17-13(3)12(2)11-19(24-17,18(22)23-4)25-14-9-7-6-8-10-14;/h2*8-12,14-17,19H,7,13H2,1-6H3;7-11,13-15,17-18,21H,6,12H2,1-5H3;2*6-10,12-13,15-17,20-21H,5,11H2,1-4H3;1H4/t2*14-,15-,16-,17-,19?,21-;13-,14-,15-,17-,18?,20-;2*12-,13-,15-,16-,17?,19-;/m11111./s1
InChIKeyAYASVGYOLQKQTQ-RUZWAYEMSA-N
MW1848.66 g/mol
LogP21.22
Rot. Bonds30

About 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

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 (PubChem CID 157266372) has the molecular formula C101H154O20S5 and a molecular weight of 1848.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethane;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
PubChem CID157266372
Molecular FormulaC101H154O20S5
Molecular Weight1848.66 g/mol
Exact Mass1846.96
IUPAC Namemethane;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
SMILESC.CC[C@@H](C)[C@@H](C)C1O[C@](Sc2ccccc2)(C(=O)OC)C[C@@H](C)[C@H]1C.CC[C@@H](C)[C@@H](C)C1O[C@](Sc2ccccc2)(C(=O)OC)C[C@@H](C)[C@H]1C.CC[C@@H](C)[C@@H](O)C1O[C@](Sc2ccccc2)(C(=O)OC)C[C@@H](C)[C@H]1C.CC[C@@H](O)[C@@H](O)C1O[C@](Sc2ccccc2)(C(=O)OC)C[C@@H](C)[C@H]1C.CC[C@@H](O)[C@@H](O)C1O[C@](Sc2ccccc2)(C(=O)OC)C[C@@H](C)[C@H]1C
InChIInChI=1S/2C21H32O3S.C20H30O4S.2C19H28O5S.CH4/c2*1-7-14(2)16(4)19-17(5)15(3)13-21(24-19,20(22)23-6)25-18-11-9-8-10-12-18;1-6-13(2)17(21)18-15(4)14(3)12-20(24-18,19(22)23-5)25-16-10-8-7-9-11-16;2*1-5-15(20)16(21)17-13(3)12(2)11-19(24-17,18(22)23-4)25-14-9-7-6-8-10-14;/h2*8-12,14-17,19H,7,13H2,1-6H3;7-11,13-15,17-18,21H,6,12H2,1-5H3;2*6-10,12-13,15-17,20-21H,5,11H2,1-4H3;1H4/t2*14-,15-,16-,17-,19?,21-;13-,14-,15-,17-,18?,20-;2*12-,13-,15-,16-,17?,19-;/m11111./s1
InChIKeyAYASVGYOLQKQTQ-RUZWAYEMSA-N
XLogP21.22
TPSA278.80 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds30
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001848.66
LogP ≤ 521.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
benzoyl benzoate;methyl (2R,4R,5R)-6-[(1R,2R)-2-benzoyloxy-1-hydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate;bis(methyl (2R,4R,5R)-6-[(2R,3R)-3-benzoyloxypentan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate);methyl (2R,4R,5R)-4-hydroxy-5-methyl-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 157292006
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
[1-[2-(1-adamantyl)ethoxy]-1-oxopropan-2-yl] adamantane-1-carboxylate;dimethyl 2-(2-cyclohexylethyl)-2-methylpropanedioate;1-O-(2,2-dimethylpropyl) 3-O-propan-2-yl 2-methylpropanedioate;(1-oxo-1-propoxypropan-2-yl) adamantane-1-carboxylate;tetrakis(triphenylsulfanium)
CID 160705344

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC[C@@H](C)[C@@H](C)C1O[C@](Sc2ccccc2)(C(=O)OC)C[C@@H](C)[C@H]1C.CC[C@@H](C)[C@@H](C)C1O[C@](Sc2ccccc2)(C(=O)OC)C[C@@H](C)[C@H]1C.CC[C@@H](C)[C@@H](O)C1O[C@](Sc2ccccc2)(C(=O)OC)C[C@@H](C)[C@H]1C.CC[C@@H](O)[C@@H](O)C1O[C@](Sc2ccccc2)(C(=O)OC)C[C@@H](C)[C@H]1C.CC[C@@H](O)[C@@H](O)C1O[C@](Sc2ccccc2)(C(=O)OC)C[C@@H](C)[C@H]1C.
What is the InChIKey of 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?
The InChIKey is AYASVGYOLQKQTQ-RUZWAYEMSA-N. The full InChI is InChI=1S/2C21H32O3S.C20H30O4S.2C19H28O5S.CH4/c2*1-7-14(2)16(4)19-17(5)15(3)13-21(24-19,20(22)23-6)25-18-11-9-8-10-12-18;1-6-13(2)17(21)18-15(4)14(3)12-20(24-18,19(22)23-5)25-16-10-8-7-9-11-16;2*1-5-15(20)16(21)17-13(3)12(2)11-19(24-17,18(22)23-4)25-14-9-7-6-8-10-14;/h2*8-12,14-17,19H,7,13H2,1-6H3;7-11,13-15,17-18,21H,6,12H2,1-5H3;2*6-10,12-13,15-17,20-21H,5,11H2,1-4H3;1H4/t2*14-,15-,16-,17-,19?,21-;13-,14-,15-,17-,18?,20-;2*12-,13-,15-,16-,17?,19-;/m11111./s1.
What are the key properties of 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?
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 has a molecular weight of 1848.66 g/mol, XLogP of 21.22, 30 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157266372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).