methyl 2-[[3-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]methyl]benzoate

C28H24O6S — CID 54710562

IUPACmethyl 2-[[3-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccccc1COc1cccc(-c2cc(O)c(SCCc3ccccc3)c(=O)o2)c1
InChIInChI=1S/C28H24O6S/c1-32-27(30)23-13-6-5-10-21(23)18-33-22-12-7-11-20(16-22)25-17-24(29)26(28(31)34-25)35-15-14-19-8-3-2-4-9-19/h2-13,16-17,29H,14-15,18H2,1H3
InChIKeyHPGRREPVHVXWSO-UHFFFAOYSA-N
MW488.56 g/mol
LogP5.71
Rot. Bonds9

About methyl 2-[[3-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]methyl]benzoate

methyl 2-[[3-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]methyl]benzoate (PubChem CID 54710562) has the molecular formula C28H24O6S and a molecular weight of 488.56 g/mol. Its IUPAC name is methyl 2-[[3-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]methyl]benzoate
PubChem CID54710562
Molecular FormulaC28H24O6S
Molecular Weight488.56 g/mol
Exact Mass488.13
IUPAC Namemethyl 2-[[3-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccccc1COc1cccc(-c2cc(O)c(SCCc3ccccc3)c(=O)o2)c1
InChIInChI=1S/C28H24O6S/c1-32-27(30)23-13-6-5-10-21(23)18-33-22-12-7-11-20(16-22)25-17-24(29)26(28(31)34-25)35-15-14-19-8-3-2-4-9-19/h2-13,16-17,29H,14-15,18H2,1H3
InChIKeyHPGRREPVHVXWSO-UHFFFAOYSA-N
XLogP5.71
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.56
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[3-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]methyl]benzoate with MolForge

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Related Compounds

methyl 2-[[4-hydroxy-2-oxo-6-[4-(pyridin-3-ylmethoxy)phenyl]pyran-3-yl]oxymethyl]benzoate
CID 54730349
2-[3-[(2-methoxycarbonylphenyl)methoxy]phenyl]acetic acid
CID 68872970
2-[(3-bromophenoxy)methyl]benzoic acid;methyl 2-[(3-bromophenoxy)methyl]benzoate
CID 67878013
4-[[2-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]methyl]benzoic acid
CID 54737104
methyl 2-(2-phenylethyl)benzoate
CID 59701000
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-(phenoxymethyl)benzoate
CID 7653271
3-[[3-(1-benzofuran-2-yl)phenoxy]methyl]-2-hydroxy-5-methylbenzoic acid
CID 10044925
2-acetyl-5-[(2-methoxycarbonylphenyl)methoxy]benzoic acid
CID 91863774
methyl 2-hydroxy-3-(3-phenylpropyl)benzoate
CID 16754223
methyl 2-[[4-(hydroxymethyl)phenoxy]methyl]benzoate
CID 82975676
methyl 1-oxo-3-phenylisochromene-8-carboxylate
CID 13466316
methyl 7-[(3-methoxyphenyl)methoxy]-2-oxochromene-3-carboxylate
CID 121297931

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 2-[[3-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]methyl]benzoate (CID 54710562) is methyl 2-[[3-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 2-[[3-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 2-[[3-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]methyl]benzoate is COC(=O)c1ccccc1COc1cccc(-c2cc(O)c(SCCc3ccccc3)c(=O)o2)c1.
What is the InChIKey of methyl 2-[[3-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]methyl]benzoate?
The InChIKey is HPGRREPVHVXWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O6S/c1-32-27(30)23-13-6-5-10-21(23)18-33-22-12-7-11-20(16-22)25-17-24(29)26(28(31)34-25)35-15-14-19-8-3-2-4-9-19/h2-13,16-17,29H,14-15,18H2,1H3.
What are the key properties of methyl 2-[[3-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]methyl]benzoate?
methyl 2-[[3-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]methyl]benzoate has a molecular weight of 488.56 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]methyl]benzoate is sourced from PubChem (CID 54710562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).