methyl (2S,3S)-2,3-bis[1-hydroxy-1-(4-methylphenyl)ethyl]-2,3-dihydrothiophene-5-carboxylate

C24H28O4S — CID 11069672

IUPACmethyl (2S,3S)-2,3-bis[1-hydroxy-1-(4-methylphenyl)ethyl]-2,3-dihydrothiophene-5-carboxylate
SMILESCOC(=O)C1=C[C@@H](C(C)(O)c2ccc(C)cc2)[C@@H](C(C)(O)c2ccc(C)cc2)S1
InChIInChI=1S/C24H28O4S/c1-15-6-10-17(11-7-15)23(3,26)19-14-20(22(25)28-5)29-21(19)24(4,27)18-12-8-16(2)9-13-18/h6-14,19,21,26-27H,1-5H3/t19-,21+,23?,24?/m1/s1
InChIKeyFPVRDWPYPJZHLJ-WPNHWPQCSA-N
MW412.55 g/mol
LogP4.21
Rot. Bonds5

About methyl (2S,3S)-2,3-bis[1-hydroxy-1-(4-methylphenyl)ethyl]-2,3-dihydrothiophene-5-carboxylate

methyl (2S,3S)-2,3-bis[1-hydroxy-1-(4-methylphenyl)ethyl]-2,3-dihydrothiophene-5-carboxylate (PubChem CID 11069672) has the molecular formula C24H28O4S and a molecular weight of 412.55 g/mol. Its IUPAC name is methyl (2S,3S)-2,3-bis[1-hydroxy-1-(4-methylphenyl)ethyl]-2,3-dihydrothiophene-5-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-2,3-bis[1-hydroxy-1-(4-methylphenyl)ethyl]-2,3-dihydrothiophene-5-carboxylate
PubChem CID11069672
Molecular FormulaC24H28O4S
Molecular Weight412.55 g/mol
Exact Mass412.17
IUPAC Namemethyl (2S,3S)-2,3-bis[1-hydroxy-1-(4-methylphenyl)ethyl]-2,3-dihydrothiophene-5-carboxylate
SMILESCOC(=O)C1=C[C@@H](C(C)(O)c2ccc(C)cc2)[C@@H](C(C)(O)c2ccc(C)cc2)S1
InChIInChI=1S/C24H28O4S/c1-15-6-10-17(11-7-15)23(3,26)19-14-20(22(25)28-5)29-21(19)24(4,27)18-12-8-16(2)9-13-18/h6-14,19,21,26-27H,1-5H3/t19-,21+,23?,24?/m1/s1
InChIKeyFPVRDWPYPJZHLJ-WPNHWPQCSA-N
XLogP4.21
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.55
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S,3R)-2,3-bis(1-hydroxy-1-phenylethyl)-2,3-dihydrothiophene-5-carboxylate
CID 11047253
methyl (2S,3R)-2,3-bis[1-(4-chlorophenyl)-1-hydroxyethyl]-2,3-dihydrothiophene-5-carboxylate
CID 10950483
methyl 2-hydroxy-2,2-bis(4-methylphenyl)acetate
CID 22574226
methyl (2R)-2-hydroxy-2-(4-methylphenyl)propanoate
CID 15626355
dimethyl 2-(4-methylphenyl)-1,3-dithiole-4,5-dicarboxylate
CID 141375602
methyl 2-methyl-2-(4-methylphenyl)propanoate;2-methyl-2-(4-methylphenyl)propanoic acid
CID 160807405
methyl 4-[4-[bis[4-(4-methoxycarbonylphenyl)phenyl]-[4-(4-methylphenyl)phenyl]methyl]phenyl]benzoate
CID 118119644
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
methyl 4-hydroxy-4-(4-methylphenyl)pent-2-ynoate
CID 139257501
methyl 4-[(2R,3R)-2,3-dihydroxy-3-(4-methoxycarbonylphenyl)butan-2-yl]benzoate
CID 11132081
2-(4-methylphenyl)propan-2-yl 2-methylpropanoate
CID 170276277

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2,3-bis[1-hydroxy-1-(4-methylphenyl)ethyl]-2,3-dihydrothiophene-5-carboxylate?
The IUPAC name of methyl (2S,3S)-2,3-bis[1-hydroxy-1-(4-methylphenyl)ethyl]-2,3-dihydrothiophene-5-carboxylate (CID 11069672) is methyl (2S,3S)-2,3-bis[1-hydroxy-1-(4-methylphenyl)ethyl]-2,3-dihydrothiophene-5-carboxylate.
What is the SMILES notation for methyl (2S,3S)-2,3-bis[1-hydroxy-1-(4-methylphenyl)ethyl]-2,3-dihydrothiophene-5-carboxylate?
The canonical SMILES for methyl (2S,3S)-2,3-bis[1-hydroxy-1-(4-methylphenyl)ethyl]-2,3-dihydrothiophene-5-carboxylate is COC(=O)C1=C[C@@H](C(C)(O)c2ccc(C)cc2)[C@@H](C(C)(O)c2ccc(C)cc2)S1.
What is the InChIKey of methyl (2S,3S)-2,3-bis[1-hydroxy-1-(4-methylphenyl)ethyl]-2,3-dihydrothiophene-5-carboxylate?
The InChIKey is FPVRDWPYPJZHLJ-WPNHWPQCSA-N. The full InChI is InChI=1S/C24H28O4S/c1-15-6-10-17(11-7-15)23(3,26)19-14-20(22(25)28-5)29-21(19)24(4,27)18-12-8-16(2)9-13-18/h6-14,19,21,26-27H,1-5H3/t19-,21+,23?,24?/m1/s1.
What are the key properties of methyl (2S,3S)-2,3-bis[1-hydroxy-1-(4-methylphenyl)ethyl]-2,3-dihydrothiophene-5-carboxylate?
methyl (2S,3S)-2,3-bis[1-hydroxy-1-(4-methylphenyl)ethyl]-2,3-dihydrothiophene-5-carboxylate has a molecular weight of 412.55 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2,3-bis[1-hydroxy-1-(4-methylphenyl)ethyl]-2,3-dihydrothiophene-5-carboxylate is sourced from PubChem (CID 11069672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).