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

C19H28O7S — CID 24906181

IUPACmethyl (2S,5S,6S)-2-[(1S)-1-hydroxy-3-phenylsulfanylpropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate
SMILESCOC(=O)[C@@]1([C@@H](O)CCSc2ccccc2)CO[C@](C)(OC)[C@@](C)(OC)O1
InChIInChI=1S/C19H28O7S/c1-17(23-4)18(2,24-5)26-19(13-25-17,16(21)22-3)15(20)11-12-27-14-9-7-6-8-10-14/h6-10,15,20H,11-13H2,1-5H3/t15-,17-,18-,19-/m0/s1
InChIKeyPSMIGEMYCVJUPW-WNHJNPCNSA-N
MW400.49 g/mol
LogP2.21
Rot. Bonds8

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

methyl (2S,5S,6S)-2-[(1S)-1-hydroxy-3-phenylsulfanylpropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate (PubChem CID 24906181) has the molecular formula C19H28O7S and a molecular weight of 400.49 g/mol. Its IUPAC name is methyl (2S,5S,6S)-2-[(1S)-1-hydroxy-3-phenylsulfanylpropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5S,6S)-2-[(1S)-1-hydroxy-3-phenylsulfanylpropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate
PubChem CID24906181
Molecular FormulaC19H28O7S
Molecular Weight400.49 g/mol
Exact Mass400.16
IUPAC Namemethyl (2S,5S,6S)-2-[(1S)-1-hydroxy-3-phenylsulfanylpropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate
SMILESCOC(=O)[C@@]1([C@@H](O)CCSc2ccccc2)CO[C@](C)(OC)[C@@](C)(OC)O1
InChIInChI=1S/C19H28O7S/c1-17(23-4)18(2,24-5)26-19(13-25-17,16(21)22-3)15(20)11-12-27-14-9-7-6-8-10-14/h6-10,15,20H,11-13H2,1-5H3/t15-,17-,18-,19-/m0/s1
InChIKeyPSMIGEMYCVJUPW-WNHJNPCNSA-N
XLogP2.21
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (2S,5S,6S)-2-[(1S)-1-hydroxy-3-phenylsulfanylpropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate with MolForge

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Related Compounds

ethyl (4R,5S)-2,2-dimethyl-5-(2-methyl-1-phenylsulfanylpropan-2-yl)-1,3-dioxolane-4-carboxylate
CID 11013190
ethyl (2R,3R)-2-hydroxy-3-phenylsulfanylcarbonylpentanoate
CID 11460239
(2S,3R,4R,6R)-4-Hydroxy-2,4-dimethyl-6-(phenylthio)tetrahydro-2H-pyran-3-yl acetate
CID 71660695
ethyl (2S,3R)-2-hydroxy-3-phenylsulfanylcarbonylpentanoate
CID 102092209
ethyl (2S,3R)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylpentanoate
CID 102092210
methyl (2S)-5,6-dimethoxy-5,6-dimethyl-2-(3-phenylsulfanylpropyl)-1,4-dioxane-2-carboxylate
CID 134832786
ethyl (2S,3S)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylpentanoate
CID 134918360
ethyl (2S,3S)-2-hydroxy-3-phenylsulfanylcarbonylpentanoate
CID 134918504
dimethyl (2R,3R)-2-[(R)-cyclohexyl(phenylsulfanyl)methoxy]-3-hydroxybutanedioate
CID 134937834
methyl (2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-2-(3-phenylsulfanylpropyl)-1,4-dioxane-2-carboxylate
CID 101505252
(2S,3S,4R,5R,6S)-3,5-dihydroxy-3-methyl-4-(4-oxopentanoyloxy)-6-phenylsulfanyloxane-2-carboxylic acid
CID 10982212
Methyl 2-methyl-5-(3-phenylsulfanylpropyl)-1,3-dioxane-2-carboxylate
CID 11151053

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5S,6S)-2-[(1S)-1-hydroxy-3-phenylsulfanylpropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate?
The IUPAC name of methyl (2S,5S,6S)-2-[(1S)-1-hydroxy-3-phenylsulfanylpropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate (CID 24906181) is methyl (2S,5S,6S)-2-[(1S)-1-hydroxy-3-phenylsulfanylpropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate.
What is the SMILES notation for methyl (2S,5S,6S)-2-[(1S)-1-hydroxy-3-phenylsulfanylpropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate?
The canonical SMILES for methyl (2S,5S,6S)-2-[(1S)-1-hydroxy-3-phenylsulfanylpropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate is COC(=O)[C@@]1([C@@H](O)CCSc2ccccc2)CO[C@](C)(OC)[C@@](C)(OC)O1.
What is the InChIKey of methyl (2S,5S,6S)-2-[(1S)-1-hydroxy-3-phenylsulfanylpropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate?
The InChIKey is PSMIGEMYCVJUPW-WNHJNPCNSA-N. The full InChI is InChI=1S/C19H28O7S/c1-17(23-4)18(2,24-5)26-19(13-25-17,16(21)22-3)15(20)11-12-27-14-9-7-6-8-10-14/h6-10,15,20H,11-13H2,1-5H3/t15-,17-,18-,19-/m0/s1.
What are the key properties of methyl (2S,5S,6S)-2-[(1S)-1-hydroxy-3-phenylsulfanylpropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate?
methyl (2S,5S,6S)-2-[(1S)-1-hydroxy-3-phenylsulfanylpropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate has a molecular weight of 400.49 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5S,6S)-2-[(1S)-1-hydroxy-3-phenylsulfanylpropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate is sourced from PubChem (CID 24906181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).