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

C22H19FO6S — CID 71704534

IUPACmethyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate
SMILESCOC(=O)CC(c1cccc(O)c1)c1oc(CSc2ccccc2F)cc(=O)c1O
InChIInChI=1S/C22H19FO6S/c1-28-20(26)11-16(13-5-4-6-14(24)9-13)22-21(27)18(25)10-15(29-22)12-30-19-8-3-2-7-17(19)23/h2-10,16,24,27H,11-12H2,1H3
InChIKeyHXRGDHKFVMYEJO-UHFFFAOYSA-N
MW430.45 g/mol
LogP4.18
Rot. Bonds7

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

methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate (PubChem CID 71704534) has the molecular formula C22H19FO6S and a molecular weight of 430.45 g/mol. Its IUPAC name is methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate
PubChem CID71704534
Molecular FormulaC22H19FO6S
Molecular Weight430.45 g/mol
Exact Mass430.09
IUPAC Namemethyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate
SMILESCOC(=O)CC(c1cccc(O)c1)c1oc(CSc2ccccc2F)cc(=O)c1O
InChIInChI=1S/C22H19FO6S/c1-28-20(26)11-16(13-5-4-6-14(24)9-13)22-21(27)18(25)10-15(29-22)12-30-19-8-3-2-7-17(19)23/h2-10,16,24,27H,11-12H2,1H3
InChIKeyHXRGDHKFVMYEJO-UHFFFAOYSA-N
XLogP4.18
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate?
The IUPAC name of methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate (CID 71704534) is methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate?
The canonical SMILES for methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate is COC(=O)CC(c1cccc(O)c1)c1oc(CSc2ccccc2F)cc(=O)c1O.
What is the InChIKey of methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate?
The InChIKey is HXRGDHKFVMYEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FO6S/c1-28-20(26)11-16(13-5-4-6-14(24)9-13)22-21(27)18(25)10-15(29-22)12-30-19-8-3-2-7-17(19)23/h2-10,16,24,27H,11-12H2,1H3.
What are the key properties of methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate?
methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate has a molecular weight of 430.45 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate is sourced from PubChem (CID 71704534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).