ethyl 2-hydroxy-6-(hydroxymethyl)-4-(4-hydroxyphenyl)-8-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-b]pyran-3-carboxylate

C19H17F3O8 — CID 71456040

IUPACethyl 2-hydroxy-6-(hydroxymethyl)-4-(4-hydroxyphenyl)-8-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-b]pyran-3-carboxylate
SMILESCCOC(=O)C1C(c2ccc(O)cc2)c2oc(CO)cc(=O)c2OC1(O)C(F)(F)F
InChIInChI=1S/C19H17F3O8/c1-2-28-17(26)14-13(9-3-5-10(24)6-4-9)16-15(12(25)7-11(8-23)29-16)30-18(14,27)19(20,21)22/h3-7,13-14,23-24,27H,2,8H2,1H3
InChIKeyKTXVZDCRDFCNPF-UHFFFAOYSA-N
MW430.33 g/mol
LogP1.79
Rot. Bonds4

About ethyl 2-hydroxy-6-(hydroxymethyl)-4-(4-hydroxyphenyl)-8-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-b]pyran-3-carboxylate

ethyl 2-hydroxy-6-(hydroxymethyl)-4-(4-hydroxyphenyl)-8-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-b]pyran-3-carboxylate (PubChem CID 71456040) has the molecular formula C19H17F3O8 and a molecular weight of 430.33 g/mol. Its IUPAC name is ethyl 2-hydroxy-6-(hydroxymethyl)-4-(4-hydroxyphenyl)-8-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-b]pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-hydroxy-6-(hydroxymethyl)-4-(4-hydroxyphenyl)-8-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-b]pyran-3-carboxylate
PubChem CID71456040
Molecular FormulaC19H17F3O8
Molecular Weight430.33 g/mol
Exact Mass430.09
IUPAC Nameethyl 2-hydroxy-6-(hydroxymethyl)-4-(4-hydroxyphenyl)-8-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-b]pyran-3-carboxylate
SMILESCCOC(=O)C1C(c2ccc(O)cc2)c2oc(CO)cc(=O)c2OC1(O)C(F)(F)F
InChIInChI=1S/C19H17F3O8/c1-2-28-17(26)14-13(9-3-5-10(24)6-4-9)16-15(12(25)7-11(8-23)29-16)30-18(14,27)19(20,21)22/h3-7,13-14,23-24,27H,2,8H2,1H3
InChIKeyKTXVZDCRDFCNPF-UHFFFAOYSA-N
XLogP1.79
TPSA126.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-6-(hydroxymethyl)-4-(4-hydroxyphenyl)-8-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-b]pyran-3-carboxylate?
The IUPAC name of ethyl 2-hydroxy-6-(hydroxymethyl)-4-(4-hydroxyphenyl)-8-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-b]pyran-3-carboxylate (CID 71456040) is ethyl 2-hydroxy-6-(hydroxymethyl)-4-(4-hydroxyphenyl)-8-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-b]pyran-3-carboxylate.
What is the SMILES notation for ethyl 2-hydroxy-6-(hydroxymethyl)-4-(4-hydroxyphenyl)-8-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-b]pyran-3-carboxylate?
The canonical SMILES for ethyl 2-hydroxy-6-(hydroxymethyl)-4-(4-hydroxyphenyl)-8-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-b]pyran-3-carboxylate is CCOC(=O)C1C(c2ccc(O)cc2)c2oc(CO)cc(=O)c2OC1(O)C(F)(F)F.
What is the InChIKey of ethyl 2-hydroxy-6-(hydroxymethyl)-4-(4-hydroxyphenyl)-8-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-b]pyran-3-carboxylate?
The InChIKey is KTXVZDCRDFCNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3O8/c1-2-28-17(26)14-13(9-3-5-10(24)6-4-9)16-15(12(25)7-11(8-23)29-16)30-18(14,27)19(20,21)22/h3-7,13-14,23-24,27H,2,8H2,1H3.
What are the key properties of ethyl 2-hydroxy-6-(hydroxymethyl)-4-(4-hydroxyphenyl)-8-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-b]pyran-3-carboxylate?
ethyl 2-hydroxy-6-(hydroxymethyl)-4-(4-hydroxyphenyl)-8-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-b]pyran-3-carboxylate has a molecular weight of 430.33 g/mol, XLogP of 1.79, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-6-(hydroxymethyl)-4-(4-hydroxyphenyl)-8-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-b]pyran-3-carboxylate is sourced from PubChem (CID 71456040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).