dimethyl (2S,3R)-2-acetyloxy-3-(3-phenylsulfanylprop-2-ynyl)butanedioate

C17H18O6S — CID 134871056

IUPACdimethyl (2S,3R)-2-acetyloxy-3-(3-phenylsulfanylprop-2-ynyl)butanedioate
SMILESCOC(=O)C(CC#CSc1ccccc1)[C@H](OC(C)=O)C(=O)OC
InChIInChI=1S/C17H18O6S/c1-12(18)23-15(17(20)22-3)14(16(19)21-2)10-7-11-24-13-8-5-4-6-9-13/h4-6,8-9,14-15H,10H2,1-3H3/t14?,15-/m0/s1
InChIKeyZYOQMHYXHGTLJK-LOACHALJSA-N
MW350.39 g/mol
LogP2.02
Rot. Bonds6

About dimethyl (2S,3R)-2-acetyloxy-3-(3-phenylsulfanylprop-2-ynyl)butanedioate

dimethyl (2S,3R)-2-acetyloxy-3-(3-phenylsulfanylprop-2-ynyl)butanedioate (PubChem CID 134871056) has the molecular formula C17H18O6S and a molecular weight of 350.39 g/mol. Its IUPAC name is dimethyl (2S,3R)-2-acetyloxy-3-(3-phenylsulfanylprop-2-ynyl)butanedioate.

Molecular Properties

Compound Namedimethyl (2S,3R)-2-acetyloxy-3-(3-phenylsulfanylprop-2-ynyl)butanedioate
PubChem CID134871056
Molecular FormulaC17H18O6S
Molecular Weight350.39 g/mol
Exact Mass350.08
IUPAC Namedimethyl (2S,3R)-2-acetyloxy-3-(3-phenylsulfanylprop-2-ynyl)butanedioate
SMILESCOC(=O)C(CC#CSc1ccccc1)[C@H](OC(C)=O)C(=O)OC
InChIInChI=1S/C17H18O6S/c1-12(18)23-15(17(20)22-3)14(16(19)21-2)10-7-11-24-13-8-5-4-6-9-13/h4-6,8-9,14-15H,10H2,1-3H3/t14?,15-/m0/s1
InChIKeyZYOQMHYXHGTLJK-LOACHALJSA-N
XLogP2.02
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R,3S,4S)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylhexanoate
CID 44185163
ethyl (2S,3R)-2-hydroxy-5-methyl-3-phenylsulfanylcarbonylhexanoate
CID 10859870
ethyl (2R,3R)-2-hydroxy-3-phenylsulfanylcarbonylpentanoate
CID 11460239
ethyl (2S,3R)-2-hydroxy-3-phenylsulfanylcarbonylpentanoate
CID 102092209
ethyl (2S,3R)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylpentanoate
CID 102092210
ethyl (2S,3S)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylpentanoate
CID 134918360
ethyl (2S,3S)-2-hydroxy-5-methyl-3-phenylsulfanylcarbonylhexanoate
CID 134918361
ethyl (2S,3S)-2-hydroxy-3-phenylsulfanylcarbonylpentanoate
CID 134918504
(2S,3R)-2-[(2S)-butan-2-yl]-3-hydroxybutanedioic acid;ethyl (2R,3S,4S)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylhexanoate
CID 160302553
diethyl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate
CID 171755850
dipropyl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate
CID 171755863
dipropan-2-yl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate
CID 171755867

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3R)-2-acetyloxy-3-(3-phenylsulfanylprop-2-ynyl)butanedioate?
The IUPAC name of dimethyl (2S,3R)-2-acetyloxy-3-(3-phenylsulfanylprop-2-ynyl)butanedioate (CID 134871056) is dimethyl (2S,3R)-2-acetyloxy-3-(3-phenylsulfanylprop-2-ynyl)butanedioate.
What is the SMILES notation for dimethyl (2S,3R)-2-acetyloxy-3-(3-phenylsulfanylprop-2-ynyl)butanedioate?
The canonical SMILES for dimethyl (2S,3R)-2-acetyloxy-3-(3-phenylsulfanylprop-2-ynyl)butanedioate is COC(=O)C(CC#CSc1ccccc1)[C@H](OC(C)=O)C(=O)OC.
What is the InChIKey of dimethyl (2S,3R)-2-acetyloxy-3-(3-phenylsulfanylprop-2-ynyl)butanedioate?
The InChIKey is ZYOQMHYXHGTLJK-LOACHALJSA-N. The full InChI is InChI=1S/C17H18O6S/c1-12(18)23-15(17(20)22-3)14(16(19)21-2)10-7-11-24-13-8-5-4-6-9-13/h4-6,8-9,14-15H,10H2,1-3H3/t14?,15-/m0/s1.
What are the key properties of dimethyl (2S,3R)-2-acetyloxy-3-(3-phenylsulfanylprop-2-ynyl)butanedioate?
dimethyl (2S,3R)-2-acetyloxy-3-(3-phenylsulfanylprop-2-ynyl)butanedioate has a molecular weight of 350.39 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3R)-2-acetyloxy-3-(3-phenylsulfanylprop-2-ynyl)butanedioate is sourced from PubChem (CID 134871056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).