methyl 3-(3-bromo-4,5-dimethoxyphenyl)-3-[3-hydroxy-6-[(3-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]propanoate

C25H25BrO8S — CID 91973155

IUPACmethyl 3-(3-bromo-4,5-dimethoxyphenyl)-3-[3-hydroxy-6-[(3-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]propanoate
SMILESCOC(=O)CC(c1cc(Br)c(OC)c(OC)c1)c1oc(CSc2cccc(OC)c2)cc(=O)c1O
InChIInChI=1S/C25H25BrO8S/c1-30-15-6-5-7-17(10-15)35-13-16-11-20(27)23(29)24(34-16)18(12-22(28)32-3)14-8-19(26)25(33-4)21(9-14)31-2/h5-11,18,29H,12-13H2,1-4H3
InChIKeyQYVKDMDOHYQIET-UHFFFAOYSA-N
MW565.44 g/mol
LogP5.12
Rot. Bonds10

About methyl 3-(3-bromo-4,5-dimethoxyphenyl)-3-[3-hydroxy-6-[(3-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]propanoate

methyl 3-(3-bromo-4,5-dimethoxyphenyl)-3-[3-hydroxy-6-[(3-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]propanoate (PubChem CID 91973155) has the molecular formula C25H25BrO8S and a molecular weight of 565.44 g/mol. Its IUPAC name is methyl 3-(3-bromo-4,5-dimethoxyphenyl)-3-[3-hydroxy-6-[(3-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-(3-bromo-4,5-dimethoxyphenyl)-3-[3-hydroxy-6-[(3-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]propanoate
PubChem CID91973155
Molecular FormulaC25H25BrO8S
Molecular Weight565.44 g/mol
Exact Mass564.05
IUPAC Namemethyl 3-(3-bromo-4,5-dimethoxyphenyl)-3-[3-hydroxy-6-[(3-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]propanoate
SMILESCOC(=O)CC(c1cc(Br)c(OC)c(OC)c1)c1oc(CSc2cccc(OC)c2)cc(=O)c1O
InChIInChI=1S/C25H25BrO8S/c1-30-15-6-5-7-17(10-15)35-13-16-11-20(27)23(29)24(34-16)18(12-22(28)32-3)14-8-19(26)25(33-4)21(9-14)31-2/h5-11,18,29H,12-13H2,1-4H3
InChIKeyQYVKDMDOHYQIET-UHFFFAOYSA-N
XLogP5.12
TPSA104.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.44
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 3-[3-hydroxy-6-[(3-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate
CID 71706667
methyl (3S)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-phenylpropanoate
CID 97263954
methyl (3R)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate
CID 97424031
methyl (3S)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate
CID 97424030
methyl (3R)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(5-methylfuran-2-yl)propanoate
CID 97265575
methyl 3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate
CID 110206412
methyl 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate
CID 91637586
methyl (3S)-3-[6-[(4-formylpiperazin-1-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate
CID 125428680
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 (3R)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-quinoxalin-5-ylpropanoate
CID 97266887
methyl (3S)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(2-propan-2-ylpyrazol-3-yl)propanoate
CID 97265266

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-bromo-4,5-dimethoxyphenyl)-3-[3-hydroxy-6-[(3-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]propanoate?
The IUPAC name of methyl 3-(3-bromo-4,5-dimethoxyphenyl)-3-[3-hydroxy-6-[(3-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]propanoate (CID 91973155) is methyl 3-(3-bromo-4,5-dimethoxyphenyl)-3-[3-hydroxy-6-[(3-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]propanoate.
What is the SMILES notation for methyl 3-(3-bromo-4,5-dimethoxyphenyl)-3-[3-hydroxy-6-[(3-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]propanoate?
The canonical SMILES for methyl 3-(3-bromo-4,5-dimethoxyphenyl)-3-[3-hydroxy-6-[(3-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]propanoate is COC(=O)CC(c1cc(Br)c(OC)c(OC)c1)c1oc(CSc2cccc(OC)c2)cc(=O)c1O.
What is the InChIKey of methyl 3-(3-bromo-4,5-dimethoxyphenyl)-3-[3-hydroxy-6-[(3-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]propanoate?
The InChIKey is QYVKDMDOHYQIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrO8S/c1-30-15-6-5-7-17(10-15)35-13-16-11-20(27)23(29)24(34-16)18(12-22(28)32-3)14-8-19(26)25(33-4)21(9-14)31-2/h5-11,18,29H,12-13H2,1-4H3.
What are the key properties of methyl 3-(3-bromo-4,5-dimethoxyphenyl)-3-[3-hydroxy-6-[(3-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]propanoate?
methyl 3-(3-bromo-4,5-dimethoxyphenyl)-3-[3-hydroxy-6-[(3-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]propanoate has a molecular weight of 565.44 g/mol, XLogP of 5.12, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-bromo-4,5-dimethoxyphenyl)-3-[3-hydroxy-6-[(3-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]propanoate is sourced from PubChem (CID 91973155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).