methyl (3S)-3-[6-[(2,4-dimethylphenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate

C24H24O6S — CID 97425340

IUPACmethyl (3S)-3-[6-[(2,4-dimethylphenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate
SMILESCOC(=O)C[C@@H](c1cccc(O)c1)c1oc(CSc2ccc(C)cc2C)cc(=O)c1O
InChIInChI=1S/C24H24O6S/c1-14-7-8-21(15(2)9-14)31-13-18-11-20(26)23(28)24(30-18)19(12-22(27)29-3)16-5-4-6-17(25)10-16/h4-11,19,25,28H,12-13H2,1-3H3/t19-/m0/s1
InChIKeyDFTLUFGTKKRCAJ-IBGZPJMESA-N
MW440.52 g/mol
LogP4.66
Rot. Bonds7

About methyl (3S)-3-[6-[(2,4-dimethylphenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate

methyl (3S)-3-[6-[(2,4-dimethylphenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate (PubChem CID 97425340) has the molecular formula C24H24O6S and a molecular weight of 440.52 g/mol. Its IUPAC name is methyl (3S)-3-[6-[(2,4-dimethylphenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[6-[(2,4-dimethylphenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate
PubChem CID97425340
Molecular FormulaC24H24O6S
Molecular Weight440.52 g/mol
Exact Mass440.13
IUPAC Namemethyl (3S)-3-[6-[(2,4-dimethylphenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate
SMILESCOC(=O)C[C@@H](c1cccc(O)c1)c1oc(CSc2ccc(C)cc2C)cc(=O)c1O
InChIInChI=1S/C24H24O6S/c1-14-7-8-21(15(2)9-14)31-13-18-11-20(26)23(28)24(30-18)19(12-22(27)29-3)16-5-4-6-17(25)10-16/h4-11,19,25,28H,12-13H2,1-3H3/t19-/m0/s1
InChIKeyDFTLUFGTKKRCAJ-IBGZPJMESA-N
XLogP4.66
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (3S)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate
CID 97423688
methyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(3-hydroxyphenyl)propanoate
CID 97423901
methyl (3S)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-phenylpropanoate
CID 97263954
methyl (3R)-3-[6-[(2-chlorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(4-hydroxyphenyl)propanoate
CID 97264106
methyl (3R)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(5-methylfuran-2-yl)propanoate
CID 97265575
methyl 3-[3-(difluoromethoxy)phenyl]-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate
CID 71709916
methyl (3S)-3-[3-(difluoromethoxy)phenyl]-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate
CID 97266957
methyl (3R)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(furan-2-yl)propanoate
CID 97266311
methyl (3S)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(furan-2-yl)propanoate
CID 97266310
methyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate
CID 71708425
methyl 3-[6-[(4-bromophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3,4-difluorophenyl)propanoate
CID 91973157
methyl (3S)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]-3-phenylpropanoate
CID 99996401

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[6-[(2,4-dimethylphenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate?
The IUPAC name of methyl (3S)-3-[6-[(2,4-dimethylphenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate (CID 97425340) is methyl (3S)-3-[6-[(2,4-dimethylphenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl (3S)-3-[6-[(2,4-dimethylphenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate?
The canonical SMILES for methyl (3S)-3-[6-[(2,4-dimethylphenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate is COC(=O)C[C@@H](c1cccc(O)c1)c1oc(CSc2ccc(C)cc2C)cc(=O)c1O.
What is the InChIKey of methyl (3S)-3-[6-[(2,4-dimethylphenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate?
The InChIKey is DFTLUFGTKKRCAJ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H24O6S/c1-14-7-8-21(15(2)9-14)31-13-18-11-20(26)23(28)24(30-18)19(12-22(27)29-3)16-5-4-6-17(25)10-16/h4-11,19,25,28H,12-13H2,1-3H3/t19-/m0/s1.
What are the key properties of methyl (3S)-3-[6-[(2,4-dimethylphenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate?
methyl (3S)-3-[6-[(2,4-dimethylphenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate has a molecular weight of 440.52 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[6-[(2,4-dimethylphenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate is sourced from PubChem (CID 97425340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).