methyl (2S)-5,6-dimethoxy-5,6-dimethyl-2-(3-phenylsulfanylpropyl)-1,4-dioxane-2-carboxylate

C19H28O6S — CID 134832786

IUPACmethyl (2S)-5,6-dimethoxy-5,6-dimethyl-2-(3-phenylsulfanylpropyl)-1,4-dioxane-2-carboxylate
SMILESCOC(=O)[C@]1(CCCSc2ccccc2)COC(C)(OC)C(C)(OC)O1
InChIInChI=1S/C19H28O6S/c1-17(22-4)18(2,23-5)25-19(14-24-17,16(20)21-3)12-9-13-26-15-10-7-6-8-11-15/h6-8,10-11H,9,12-14H2,1-5H3/t17?,18?,19-/m0/s1
InChIKeyXPLXASBJVHBPMI-ACBHZAAOSA-N
MW384.49 g/mol
LogP3.24
Rot. Bonds8

About methyl (2S)-5,6-dimethoxy-5,6-dimethyl-2-(3-phenylsulfanylpropyl)-1,4-dioxane-2-carboxylate

methyl (2S)-5,6-dimethoxy-5,6-dimethyl-2-(3-phenylsulfanylpropyl)-1,4-dioxane-2-carboxylate (PubChem CID 134832786) has the molecular formula C19H28O6S and a molecular weight of 384.49 g/mol. Its IUPAC name is methyl (2S)-5,6-dimethoxy-5,6-dimethyl-2-(3-phenylsulfanylpropyl)-1,4-dioxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-5,6-dimethoxy-5,6-dimethyl-2-(3-phenylsulfanylpropyl)-1,4-dioxane-2-carboxylate
PubChem CID134832786
Molecular FormulaC19H28O6S
Molecular Weight384.49 g/mol
Exact Mass384.16
IUPAC Namemethyl (2S)-5,6-dimethoxy-5,6-dimethyl-2-(3-phenylsulfanylpropyl)-1,4-dioxane-2-carboxylate
SMILESCOC(=O)[C@]1(CCCSc2ccccc2)COC(C)(OC)C(C)(OC)O1
InChIInChI=1S/C19H28O6S/c1-17(22-4)18(2,23-5)25-19(14-24-17,16(20)21-3)12-9-13-26-15-10-7-6-8-11-15/h6-8,10-11H,9,12-14H2,1-5H3/t17?,18?,19-/m0/s1
InChIKeyXPLXASBJVHBPMI-ACBHZAAOSA-N
XLogP3.24
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.49
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Ethyl (3-cyclohexen-1-ylmethoxy)(phenylthio)acetate
CID 374573
ethyl (4R,5S)-2,2-dimethyl-5-(2-methyl-1-phenylsulfanylpropan-2-yl)-1,3-dioxolane-4-carboxylate
CID 11013190
Methyl 2,2-dimethoxy-4-phenylsulfanylpentanoate
CID 11140636
(4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-4-(2-phenylsulfanylethyl)-1,3,7-trioxaspiro[4.4]nonan-6-one
CID 164673228
Methyl 2-[2-(2-fluorophenyl)sulfanylacetyl]oxy-4-methylpentanoate
CID 86974903
2,2-Dimethyl-5-(1-phenylsulfanylethyl)-1,3-dioxane-4,6-dione
CID 14245803
2,2-Dimethyl-5-(1-phenylsulfanylpropyl)-1,3-dioxane-4,6-dione
CID 14245804
2,2-Dimethyl-5-(1-phenylsulfanylbutyl)-1,3-dioxane-4,6-dione
CID 14245805
methyl (2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-2-(3-phenylsulfanylpropyl)-1,4-dioxane-2-carboxylate
CID 101505252
Methyl 2-methyl-5-(3-phenylsulfanylpropyl)-1,3-dioxane-2-carboxylate
CID 11151053
2-Methyl-5-(3-phenylsulfanylpropyl)-1,3-dioxane-2-carboxylic acid
CID 11243418
2-(Oxan-2-yloxy)-2-(phenylsulfanylmethyl)propanedioic acid
CID 19075911

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5,6-dimethoxy-5,6-dimethyl-2-(3-phenylsulfanylpropyl)-1,4-dioxane-2-carboxylate?
The IUPAC name of methyl (2S)-5,6-dimethoxy-5,6-dimethyl-2-(3-phenylsulfanylpropyl)-1,4-dioxane-2-carboxylate (CID 134832786) is methyl (2S)-5,6-dimethoxy-5,6-dimethyl-2-(3-phenylsulfanylpropyl)-1,4-dioxane-2-carboxylate.
What is the SMILES notation for methyl (2S)-5,6-dimethoxy-5,6-dimethyl-2-(3-phenylsulfanylpropyl)-1,4-dioxane-2-carboxylate?
The canonical SMILES for methyl (2S)-5,6-dimethoxy-5,6-dimethyl-2-(3-phenylsulfanylpropyl)-1,4-dioxane-2-carboxylate is COC(=O)[C@]1(CCCSc2ccccc2)COC(C)(OC)C(C)(OC)O1.
What is the InChIKey of methyl (2S)-5,6-dimethoxy-5,6-dimethyl-2-(3-phenylsulfanylpropyl)-1,4-dioxane-2-carboxylate?
The InChIKey is XPLXASBJVHBPMI-ACBHZAAOSA-N. The full InChI is InChI=1S/C19H28O6S/c1-17(22-4)18(2,23-5)25-19(14-24-17,16(20)21-3)12-9-13-26-15-10-7-6-8-11-15/h6-8,10-11H,9,12-14H2,1-5H3/t17?,18?,19-/m0/s1.
What are the key properties of methyl (2S)-5,6-dimethoxy-5,6-dimethyl-2-(3-phenylsulfanylpropyl)-1,4-dioxane-2-carboxylate?
methyl (2S)-5,6-dimethoxy-5,6-dimethyl-2-(3-phenylsulfanylpropyl)-1,4-dioxane-2-carboxylate has a molecular weight of 384.49 g/mol, XLogP of 3.24, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5,6-dimethoxy-5,6-dimethyl-2-(3-phenylsulfanylpropyl)-1,4-dioxane-2-carboxylate is sourced from PubChem (CID 134832786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).