methyl 2-[(2S,3R,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)thian-2-yl]acetate

C22H26O5S — CID 102214934

IUPACmethyl 2-[(2S,3R,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)thian-2-yl]acetate
SMILESCOC(=O)C[C@@H]1SCC(O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C22H26O5S/c1-25-20(24)12-19-22(27-14-17-10-6-3-7-11-17)21(18(23)15-28-19)26-13-16-8-4-2-5-9-16/h2-11,18-19,21-23H,12-15H2,1H3/t18?,19-,21-,22-/m0/s1
InChIKeyMWDWNWASELBPHX-IXWRAZNESA-N
MW402.51 g/mol
LogP3.20
Rot. Bonds8

About methyl 2-[(2S,3R,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)thian-2-yl]acetate

methyl 2-[(2S,3R,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)thian-2-yl]acetate (PubChem CID 102214934) has the molecular formula C22H26O5S and a molecular weight of 402.51 g/mol. Its IUPAC name is methyl 2-[(2S,3R,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)thian-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3R,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)thian-2-yl]acetate
PubChem CID102214934
Molecular FormulaC22H26O5S
Molecular Weight402.51 g/mol
Exact Mass402.15
IUPAC Namemethyl 2-[(2S,3R,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)thian-2-yl]acetate
SMILESCOC(=O)C[C@@H]1SCC(O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C22H26O5S/c1-25-20(24)12-19-22(27-14-17-10-6-3-7-11-17)21(18(23)15-28-19)26-13-16-8-4-2-5-9-16/h2-11,18-19,21-23H,12-15H2,1H3/t18?,19-,21-,22-/m0/s1
InChIKeyMWDWNWASELBPHX-IXWRAZNESA-N
XLogP3.20
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(2S,3S,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)piperidin-2-yl]acetate
CID 101377642
methyl 2-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 126561419
methyl 2-[(2S,3S,4R,5R,6R)-6-(aminomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate
CID 11145593
(1S,2S,3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 102195211
(1S,3R,4R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 59435860
methyl (2R,3R,5R)-3,5-dihydroxy-4-phenylmethoxyoxane-2-carboxylate
CID 163625128
(1S,2R,3R,4S,5R,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 101254496
(1R,2S,3R,4S,5S,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 6548176
(1S,2S,3R,4S,5R,6S)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 10671261
[(1S,2R,3R,4S,5R,6S)-3-hydroxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] acetate
CID 10674783
[(2R,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921480
[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921481

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3R,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)thian-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,3R,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)thian-2-yl]acetate (CID 102214934) is methyl 2-[(2S,3R,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)thian-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,3R,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)thian-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,3R,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)thian-2-yl]acetate is COC(=O)C[C@@H]1SCC(O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of methyl 2-[(2S,3R,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)thian-2-yl]acetate?
The InChIKey is MWDWNWASELBPHX-IXWRAZNESA-N. The full InChI is InChI=1S/C22H26O5S/c1-25-20(24)12-19-22(27-14-17-10-6-3-7-11-17)21(18(23)15-28-19)26-13-16-8-4-2-5-9-16/h2-11,18-19,21-23H,12-15H2,1H3/t18?,19-,21-,22-/m0/s1.
What are the key properties of methyl 2-[(2S,3R,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)thian-2-yl]acetate?
methyl 2-[(2S,3R,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)thian-2-yl]acetate has a molecular weight of 402.51 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3R,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)thian-2-yl]acetate is sourced from PubChem (CID 102214934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).