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

C21H30O6S — CID 130186840

IUPACmethyl (4R,5R)-6-[(1R,2R)-1-acetyloxy-2-hydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate
SMILESCC[C@@H](O)[C@@H](OC(C)=O)C1OC(Sc2ccccc2)(C(=O)OC)C[C@@H](C)[C@H]1C
InChIInChI=1S/C21H30O6S/c1-6-17(23)19(26-15(4)22)18-14(3)13(2)12-21(27-18,20(24)25-5)28-16-10-8-7-9-11-16/h7-11,13-14,17-19,23H,6,12H2,1-5H3/t13-,14-,17-,18?,19-,21?/m1/s1
InChIKeyTZLQESWHFPPTOM-HBNBKILGSA-N
MW410.53 g/mol
LogP3.41
Rot. Bonds7

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

methyl (4R,5R)-6-[(1R,2R)-1-acetyloxy-2-hydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate (PubChem CID 130186840) has the molecular formula C21H30O6S and a molecular weight of 410.53 g/mol. Its IUPAC name is methyl (4R,5R)-6-[(1R,2R)-1-acetyloxy-2-hydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R)-6-[(1R,2R)-1-acetyloxy-2-hydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate
PubChem CID130186840
Molecular FormulaC21H30O6S
Molecular Weight410.53 g/mol
Exact Mass410.18
IUPAC Namemethyl (4R,5R)-6-[(1R,2R)-1-acetyloxy-2-hydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate
SMILESCC[C@@H](O)[C@@H](OC(C)=O)C1OC(Sc2ccccc2)(C(=O)OC)C[C@@H](C)[C@H]1C
InChIInChI=1S/C21H30O6S/c1-6-17(23)19(26-15(4)22)18-14(3)13(2)12-21(27-18,20(24)25-5)28-16-10-8-7-9-11-16/h7-11,13-14,17-19,23H,6,12H2,1-5H3/t13-,14-,17-,18?,19-,21?/m1/s1
InChIKeyTZLQESWHFPPTOM-HBNBKILGSA-N
XLogP3.41
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R)-6-[(1R,2R)-1-acetyloxy-2-hydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate?
The IUPAC name of methyl (4R,5R)-6-[(1R,2R)-1-acetyloxy-2-hydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate (CID 130186840) is methyl (4R,5R)-6-[(1R,2R)-1-acetyloxy-2-hydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate.
What is the SMILES notation for methyl (4R,5R)-6-[(1R,2R)-1-acetyloxy-2-hydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate?
The canonical SMILES for methyl (4R,5R)-6-[(1R,2R)-1-acetyloxy-2-hydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate is CC[C@@H](O)[C@@H](OC(C)=O)C1OC(Sc2ccccc2)(C(=O)OC)C[C@@H](C)[C@H]1C.
What is the InChIKey of methyl (4R,5R)-6-[(1R,2R)-1-acetyloxy-2-hydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate?
The InChIKey is TZLQESWHFPPTOM-HBNBKILGSA-N. The full InChI is InChI=1S/C21H30O6S/c1-6-17(23)19(26-15(4)22)18-14(3)13(2)12-21(27-18,20(24)25-5)28-16-10-8-7-9-11-16/h7-11,13-14,17-19,23H,6,12H2,1-5H3/t13-,14-,17-,18?,19-,21?/m1/s1.
What are the key properties of methyl (4R,5R)-6-[(1R,2R)-1-acetyloxy-2-hydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate?
methyl (4R,5R)-6-[(1R,2R)-1-acetyloxy-2-hydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate has a molecular weight of 410.53 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R)-6-[(1R,2R)-1-acetyloxy-2-hydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate is sourced from PubChem (CID 130186840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).