methyl (2S,3R)-2,3-bis(1-hydroxy-1-phenylethyl)-2,3-dihydrothiophene-5-carboxylate

C22H24O4S — CID 11047253

IUPACmethyl (2S,3R)-2,3-bis(1-hydroxy-1-phenylethyl)-2,3-dihydrothiophene-5-carboxylate
SMILESCOC(=O)C1=C[C@H](C(C)(O)c2ccccc2)[C@@H](C(C)(O)c2ccccc2)S1
InChIInChI=1S/C22H24O4S/c1-21(24,15-10-6-4-7-11-15)17-14-18(20(23)26-3)27-19(17)22(2,25)16-12-8-5-9-13-16/h4-14,17,19,24-25H,1-3H3/t17-,19-,21?,22?/m0/s1
InChIKeySAGCHQQDIPPAEQ-MCNZBGGYSA-N
MW384.50 g/mol
LogP3.59
Rot. Bonds5

About methyl (2S,3R)-2,3-bis(1-hydroxy-1-phenylethyl)-2,3-dihydrothiophene-5-carboxylate

methyl (2S,3R)-2,3-bis(1-hydroxy-1-phenylethyl)-2,3-dihydrothiophene-5-carboxylate (PubChem CID 11047253) has the molecular formula C22H24O4S and a molecular weight of 384.50 g/mol. Its IUPAC name is methyl (2S,3R)-2,3-bis(1-hydroxy-1-phenylethyl)-2,3-dihydrothiophene-5-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-2,3-bis(1-hydroxy-1-phenylethyl)-2,3-dihydrothiophene-5-carboxylate
PubChem CID11047253
Molecular FormulaC22H24O4S
Molecular Weight384.50 g/mol
Exact Mass384.14
IUPAC Namemethyl (2S,3R)-2,3-bis(1-hydroxy-1-phenylethyl)-2,3-dihydrothiophene-5-carboxylate
SMILESCOC(=O)C1=C[C@H](C(C)(O)c2ccccc2)[C@@H](C(C)(O)c2ccccc2)S1
InChIInChI=1S/C22H24O4S/c1-21(24,15-10-6-4-7-11-15)17-14-18(20(23)26-3)27-19(17)22(2,25)16-12-8-5-9-13-16/h4-14,17,19,24-25H,1-3H3/t17-,19-,21?,22?/m0/s1
InChIKeySAGCHQQDIPPAEQ-MCNZBGGYSA-N
XLogP3.59
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S,3S)-2,3-bis[1-hydroxy-1-(4-methylphenyl)ethyl]-2,3-dihydrothiophene-5-carboxylate
CID 11069672
methyl (2S,3R)-2,3-bis[1-(4-chlorophenyl)-1-hydroxyethyl]-2,3-dihydrothiophene-5-carboxylate
CID 10950483
methyl (2R,3S)-3-[(1S)-1-hydroxy-1-(4-methoxyphenyl)ethyl]-2-[hydroxy-(1-methylindol-2-yl)methyl]-2,3-dihydrothiophene-5-carboxylate
CID 102064814
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1-[2-(1-hydroxy-1-phenylethyl)phenyl]-1-phenylethanol
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2-hydroxy-1-(4-methoxypiperidin-1-yl)-2,2-diphenylethanone
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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2,3-bis(1-hydroxy-1-phenylethyl)-2,3-dihydrothiophene-5-carboxylate?
The IUPAC name of methyl (2S,3R)-2,3-bis(1-hydroxy-1-phenylethyl)-2,3-dihydrothiophene-5-carboxylate (CID 11047253) is methyl (2S,3R)-2,3-bis(1-hydroxy-1-phenylethyl)-2,3-dihydrothiophene-5-carboxylate.
What is the SMILES notation for methyl (2S,3R)-2,3-bis(1-hydroxy-1-phenylethyl)-2,3-dihydrothiophene-5-carboxylate?
The canonical SMILES for methyl (2S,3R)-2,3-bis(1-hydroxy-1-phenylethyl)-2,3-dihydrothiophene-5-carboxylate is COC(=O)C1=C[C@H](C(C)(O)c2ccccc2)[C@@H](C(C)(O)c2ccccc2)S1.
What is the InChIKey of methyl (2S,3R)-2,3-bis(1-hydroxy-1-phenylethyl)-2,3-dihydrothiophene-5-carboxylate?
The InChIKey is SAGCHQQDIPPAEQ-MCNZBGGYSA-N. The full InChI is InChI=1S/C22H24O4S/c1-21(24,15-10-6-4-7-11-15)17-14-18(20(23)26-3)27-19(17)22(2,25)16-12-8-5-9-13-16/h4-14,17,19,24-25H,1-3H3/t17-,19-,21?,22?/m0/s1.
What are the key properties of methyl (2S,3R)-2,3-bis(1-hydroxy-1-phenylethyl)-2,3-dihydrothiophene-5-carboxylate?
methyl (2S,3R)-2,3-bis(1-hydroxy-1-phenylethyl)-2,3-dihydrothiophene-5-carboxylate has a molecular weight of 384.50 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2,3-bis(1-hydroxy-1-phenylethyl)-2,3-dihydrothiophene-5-carboxylate is sourced from PubChem (CID 11047253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).