[(2S,3S,4R,5S,6R)-3-hydroxy-2-methyl-5,6-bis(phenylsulfanyl)oxan-4-yl] 3-cyano-2,2-dimethylpropanoate

C24H27NO4S2 — CID 132532774

IUPAC[(2S,3S,4R,5S,6R)-3-hydroxy-2-methyl-5,6-bis(phenylsulfanyl)oxan-4-yl] 3-cyano-2,2-dimethylpropanoate
SMILESC[C@@H]1O[C@H](Sc2ccccc2)[C@@H](Sc2ccccc2)[C@H](OC(=O)C(C)(C)CC#N)[C@H]1O
InChIInChI=1S/C24H27NO4S2/c1-16-19(26)20(29-23(27)24(2,3)14-15-25)21(30-17-10-6-4-7-11-17)22(28-16)31-18-12-8-5-9-13-18/h4-13,16,19-22,26H,14H2,1-3H3/t16-,19-,20+,21-,22+/m0/s1
InChIKeyGQWZHDCDOBOLCB-GSNCRSPSSA-N
MW457.62 g/mol
LogP4.90
Rot. Bonds7

About [(2S,3S,4R,5S,6R)-3-hydroxy-2-methyl-5,6-bis(phenylsulfanyl)oxan-4-yl] 3-cyano-2,2-dimethylpropanoate

[(2S,3S,4R,5S,6R)-3-hydroxy-2-methyl-5,6-bis(phenylsulfanyl)oxan-4-yl] 3-cyano-2,2-dimethylpropanoate (PubChem CID 132532774) has the molecular formula C24H27NO4S2 and a molecular weight of 457.62 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6R)-3-hydroxy-2-methyl-5,6-bis(phenylsulfanyl)oxan-4-yl] 3-cyano-2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,3S,4R,5S,6R)-3-hydroxy-2-methyl-5,6-bis(phenylsulfanyl)oxan-4-yl] 3-cyano-2,2-dimethylpropanoate
PubChem CID132532774
Molecular FormulaC24H27NO4S2
Molecular Weight457.62 g/mol
Exact Mass457.14
IUPAC Name[(2S,3S,4R,5S,6R)-3-hydroxy-2-methyl-5,6-bis(phenylsulfanyl)oxan-4-yl] 3-cyano-2,2-dimethylpropanoate
SMILESC[C@@H]1O[C@H](Sc2ccccc2)[C@@H](Sc2ccccc2)[C@H](OC(=O)C(C)(C)CC#N)[C@H]1O
InChIInChI=1S/C24H27NO4S2/c1-16-19(26)20(29-23(27)24(2,3)14-15-25)21(30-17-10-6-4-7-11-17)22(28-16)31-18-12-8-5-9-13-18/h4-13,16,19-22,26H,14H2,1-3H3/t16-,19-,20+,21-,22+/m0/s1
InChIKeyGQWZHDCDOBOLCB-GSNCRSPSSA-N
XLogP4.90
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S,6R)-3-hydroxy-2-methyl-5,6-bis(phenylsulfanyl)oxan-4-yl] 3-cyano-2,2-dimethylpropanoate?
The IUPAC name of [(2S,3S,4R,5S,6R)-3-hydroxy-2-methyl-5,6-bis(phenylsulfanyl)oxan-4-yl] 3-cyano-2,2-dimethylpropanoate (CID 132532774) is [(2S,3S,4R,5S,6R)-3-hydroxy-2-methyl-5,6-bis(phenylsulfanyl)oxan-4-yl] 3-cyano-2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,3S,4R,5S,6R)-3-hydroxy-2-methyl-5,6-bis(phenylsulfanyl)oxan-4-yl] 3-cyano-2,2-dimethylpropanoate?
The canonical SMILES for [(2S,3S,4R,5S,6R)-3-hydroxy-2-methyl-5,6-bis(phenylsulfanyl)oxan-4-yl] 3-cyano-2,2-dimethylpropanoate is C[C@@H]1O[C@H](Sc2ccccc2)[C@@H](Sc2ccccc2)[C@H](OC(=O)C(C)(C)CC#N)[C@H]1O.
What is the InChIKey of [(2S,3S,4R,5S,6R)-3-hydroxy-2-methyl-5,6-bis(phenylsulfanyl)oxan-4-yl] 3-cyano-2,2-dimethylpropanoate?
The InChIKey is GQWZHDCDOBOLCB-GSNCRSPSSA-N. The full InChI is InChI=1S/C24H27NO4S2/c1-16-19(26)20(29-23(27)24(2,3)14-15-25)21(30-17-10-6-4-7-11-17)22(28-16)31-18-12-8-5-9-13-18/h4-13,16,19-22,26H,14H2,1-3H3/t16-,19-,20+,21-,22+/m0/s1.
What are the key properties of [(2S,3S,4R,5S,6R)-3-hydroxy-2-methyl-5,6-bis(phenylsulfanyl)oxan-4-yl] 3-cyano-2,2-dimethylpropanoate?
[(2S,3S,4R,5S,6R)-3-hydroxy-2-methyl-5,6-bis(phenylsulfanyl)oxan-4-yl] 3-cyano-2,2-dimethylpropanoate has a molecular weight of 457.62 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S,6R)-3-hydroxy-2-methyl-5,6-bis(phenylsulfanyl)oxan-4-yl] 3-cyano-2,2-dimethylpropanoate is sourced from PubChem (CID 132532774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).