methyl (2R,4R,5R)-6-[(1R,2R)-1,2-dihydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate

C19H28O5S — CID 157239157

IUPACmethyl (2R,4R,5R)-6-[(1R,2R)-1,2-dihydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate
SMILESCC[C@@H](O)[C@@H](O)C1O[C@](Sc2ccccc2)(C(=O)OC)C[C@@H](C)[C@H]1C
InChIInChI=1S/C19H28O5S/c1-5-15(20)16(21)17-13(3)12(2)11-19(24-17,18(22)23-4)25-14-9-7-6-8-10-14/h6-10,12-13,15-17,20-21H,5,11H2,1-4H3/t12-,13-,15-,16-,17?,19-/m1/s1
InChIKeyNFBBBBIZIYKYLK-NHTJRQLBSA-N
MW368.50 g/mol
LogP2.84
Rot. Bonds6

About methyl (2R,4R,5R)-6-[(1R,2R)-1,2-dihydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate

methyl (2R,4R,5R)-6-[(1R,2R)-1,2-dihydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate (PubChem CID 157239157) has the molecular formula C19H28O5S and a molecular weight of 368.50 g/mol. Its IUPAC name is methyl (2R,4R,5R)-6-[(1R,2R)-1,2-dihydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R,5R)-6-[(1R,2R)-1,2-dihydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate
PubChem CID157239157
Molecular FormulaC19H28O5S
Molecular Weight368.50 g/mol
Exact Mass368.17
IUPAC Namemethyl (2R,4R,5R)-6-[(1R,2R)-1,2-dihydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate
SMILESCC[C@@H](O)[C@@H](O)C1O[C@](Sc2ccccc2)(C(=O)OC)C[C@@H](C)[C@H]1C
InChIInChI=1S/C19H28O5S/c1-5-15(20)16(21)17-13(3)12(2)11-19(24-17,18(22)23-4)25-14-9-7-6-8-10-14/h6-10,12-13,15-17,20-21H,5,11H2,1-4H3/t12-,13-,15-,16-,17?,19-/m1/s1
InChIKeyNFBBBBIZIYKYLK-NHTJRQLBSA-N
XLogP2.84
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2R,4R,5R)-6-[(1R,2R)-1,2-dihydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-Methyl-5-[4-(4-methylsulfanylphenyl)butyl]-1,3-dioxane-2-carboxylic acid
CID 44580205
ethyl (2R,3S,4S)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylhexanoate
CID 44185163
Ethyl 8-acetyl-12-hydroxy-13-(4-fluorophenylthio)tridecanoate
CID 22759229
ethyl (2S,3R)-2-hydroxy-5-methyl-3-phenylsulfanylcarbonylhexanoate
CID 10859870
(3R,3aS,6R,7aR)-7a-hydroxy-6-methyl-3-(phenylsulfanylmethyl)-3,3a,6,7-tetrahydro-2-benzofuran-1-one
CID 11572857
methyl (6R,7S)-6-hydroxy-7-methyl-8-oxo-8-phenylsulfanyloctanoate
CID 102351016
ethyl (2S,3S)-2-hydroxy-5-methyl-3-phenylsulfanylcarbonylhexanoate
CID 134918361
dimethyl (2R,3R)-2-[(R)-cyclohexyl(phenylsulfanyl)methoxy]-3-hydroxybutanedioate
CID 134937834
Ethyl 3-cyclohexyl-2-fluoro-3-hydroxy-2-phenylsulfanylpropanoate
CID 102444906
(3R,4R,5R)-4-[(1S)-1,2-dihydroxyethyl]-3-methyl-3-phenylsulfanyl-5-tridecyloxolan-2-one
CID 10527574
methyl (2R)-2-hydroxy-2-[(2S,3S,4R)-4-methyl-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10597599
Ethyl 3-hydroxy-3-(1-phenylsulfanylcyclohexyl)propanoate
CID 10828644

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R,5R)-6-[(1R,2R)-1,2-dihydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate?
The IUPAC name of methyl (2R,4R,5R)-6-[(1R,2R)-1,2-dihydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate (CID 157239157) is methyl (2R,4R,5R)-6-[(1R,2R)-1,2-dihydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4R,5R)-6-[(1R,2R)-1,2-dihydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate?
The canonical SMILES for methyl (2R,4R,5R)-6-[(1R,2R)-1,2-dihydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate is 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 methyl (2R,4R,5R)-6-[(1R,2R)-1,2-dihydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate?
The InChIKey is NFBBBBIZIYKYLK-NHTJRQLBSA-N. The full InChI is InChI=1S/C19H28O5S/c1-5-15(20)16(21)17-13(3)12(2)11-19(24-17,18(22)23-4)25-14-9-7-6-8-10-14/h6-10,12-13,15-17,20-21H,5,11H2,1-4H3/t12-,13-,15-,16-,17?,19-/m1/s1.
What are the key properties of methyl (2R,4R,5R)-6-[(1R,2R)-1,2-dihydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate?
methyl (2R,4R,5R)-6-[(1R,2R)-1,2-dihydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate has a molecular weight of 368.50 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R,5R)-6-[(1R,2R)-1,2-dihydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate is sourced from PubChem (CID 157239157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).