methyl (2R,3R)-2,3-bis(2,2-dimethylpropanoyloxy)-4-oxo-5-phenylsulfanylpentanoate

C22H30O7S — CID 101061027

IUPACmethyl (2R,3R)-2,3-bis(2,2-dimethylpropanoyloxy)-4-oxo-5-phenylsulfanylpentanoate
SMILESCOC(=O)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)C(=O)CSc1ccccc1
InChIInChI=1S/C22H30O7S/c1-21(2,3)19(25)28-16(15(23)13-30-14-11-9-8-10-12-14)17(18(24)27-7)29-20(26)22(4,5)6/h8-12,16-17H,13H2,1-7H3/t16-,17+/m0/s1
InChIKeyJVISAYXSSWVGFQ-DLBZAZTESA-N
MW438.54 g/mol
LogP3.44
Rot. Bonds8

About methyl (2R,3R)-2,3-bis(2,2-dimethylpropanoyloxy)-4-oxo-5-phenylsulfanylpentanoate

methyl (2R,3R)-2,3-bis(2,2-dimethylpropanoyloxy)-4-oxo-5-phenylsulfanylpentanoate (PubChem CID 101061027) has the molecular formula C22H30O7S and a molecular weight of 438.54 g/mol. Its IUPAC name is methyl (2R,3R)-2,3-bis(2,2-dimethylpropanoyloxy)-4-oxo-5-phenylsulfanylpentanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-2,3-bis(2,2-dimethylpropanoyloxy)-4-oxo-5-phenylsulfanylpentanoate
PubChem CID101061027
Molecular FormulaC22H30O7S
Molecular Weight438.54 g/mol
Exact Mass438.17
IUPAC Namemethyl (2R,3R)-2,3-bis(2,2-dimethylpropanoyloxy)-4-oxo-5-phenylsulfanylpentanoate
SMILESCOC(=O)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)C(=O)CSc1ccccc1
InChIInChI=1S/C22H30O7S/c1-21(2,3)19(25)28-16(15(23)13-30-14-11-9-8-10-12-14)17(18(24)27-7)29-20(26)22(4,5)6/h8-12,16-17H,13H2,1-7H3/t16-,17+/m0/s1
InChIKeyJVISAYXSSWVGFQ-DLBZAZTESA-N
XLogP3.44
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2,3-bis(2,2-dimethylpropanoyloxy)-4-oxo-5-phenylsulfanylpentanoate?
The IUPAC name of methyl (2R,3R)-2,3-bis(2,2-dimethylpropanoyloxy)-4-oxo-5-phenylsulfanylpentanoate (CID 101061027) is methyl (2R,3R)-2,3-bis(2,2-dimethylpropanoyloxy)-4-oxo-5-phenylsulfanylpentanoate.
What is the SMILES notation for methyl (2R,3R)-2,3-bis(2,2-dimethylpropanoyloxy)-4-oxo-5-phenylsulfanylpentanoate?
The canonical SMILES for methyl (2R,3R)-2,3-bis(2,2-dimethylpropanoyloxy)-4-oxo-5-phenylsulfanylpentanoate is COC(=O)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)C(=O)CSc1ccccc1.
What is the InChIKey of methyl (2R,3R)-2,3-bis(2,2-dimethylpropanoyloxy)-4-oxo-5-phenylsulfanylpentanoate?
The InChIKey is JVISAYXSSWVGFQ-DLBZAZTESA-N. The full InChI is InChI=1S/C22H30O7S/c1-21(2,3)19(25)28-16(15(23)13-30-14-11-9-8-10-12-14)17(18(24)27-7)29-20(26)22(4,5)6/h8-12,16-17H,13H2,1-7H3/t16-,17+/m0/s1.
What are the key properties of methyl (2R,3R)-2,3-bis(2,2-dimethylpropanoyloxy)-4-oxo-5-phenylsulfanylpentanoate?
methyl (2R,3R)-2,3-bis(2,2-dimethylpropanoyloxy)-4-oxo-5-phenylsulfanylpentanoate has a molecular weight of 438.54 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2,3-bis(2,2-dimethylpropanoyloxy)-4-oxo-5-phenylsulfanylpentanoate is sourced from PubChem (CID 101061027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).