diethyl 2,6-bis(difluoromethyl)-2,6-dihydroxy-4-phenyloxane-3,5-dicarboxylate

C19H22F4O7 — CID 15490451

IUPACdiethyl 2,6-bis(difluoromethyl)-2,6-dihydroxy-4-phenyloxane-3,5-dicarboxylate
SMILESCCOC(=O)C1C(c2ccccc2)C(C(=O)OCC)C(O)(C(F)F)OC1(O)C(F)F
InChIInChI=1S/C19H22F4O7/c1-3-28-14(24)12-11(10-8-6-5-7-9-10)13(15(25)29-4-2)19(27,17(22)23)30-18(12,26)16(20)21/h5-9,11-13,16-17,26-27H,3-4H2,1-2H3
InChIKeyOYKZOIMOWISDNR-UHFFFAOYSA-N
MW438.37 g/mol
LogP2.07
Rot. Bonds7

About diethyl 2,6-bis(difluoromethyl)-2,6-dihydroxy-4-phenyloxane-3,5-dicarboxylate

diethyl 2,6-bis(difluoromethyl)-2,6-dihydroxy-4-phenyloxane-3,5-dicarboxylate (PubChem CID 15490451) has the molecular formula C19H22F4O7 and a molecular weight of 438.37 g/mol. Its IUPAC name is diethyl 2,6-bis(difluoromethyl)-2,6-dihydroxy-4-phenyloxane-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,6-bis(difluoromethyl)-2,6-dihydroxy-4-phenyloxane-3,5-dicarboxylate
PubChem CID15490451
Molecular FormulaC19H22F4O7
Molecular Weight438.37 g/mol
Exact Mass438.13
IUPAC Namediethyl 2,6-bis(difluoromethyl)-2,6-dihydroxy-4-phenyloxane-3,5-dicarboxylate
SMILESCCOC(=O)C1C(c2ccccc2)C(C(=O)OCC)C(O)(C(F)F)OC1(O)C(F)F
InChIInChI=1S/C19H22F4O7/c1-3-28-14(24)12-11(10-8-6-5-7-9-10)13(15(25)29-4-2)19(27,17(22)23)30-18(12,26)16(20)21/h5-9,11-13,16-17,26-27H,3-4H2,1-2H3
InChIKeyOYKZOIMOWISDNR-UHFFFAOYSA-N
XLogP2.07
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.37
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,6-bis(difluoromethyl)-2,6-dihydroxy-4-phenyloxane-3,5-dicarboxylate?
The IUPAC name of diethyl 2,6-bis(difluoromethyl)-2,6-dihydroxy-4-phenyloxane-3,5-dicarboxylate (CID 15490451) is diethyl 2,6-bis(difluoromethyl)-2,6-dihydroxy-4-phenyloxane-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2,6-bis(difluoromethyl)-2,6-dihydroxy-4-phenyloxane-3,5-dicarboxylate?
The canonical SMILES for diethyl 2,6-bis(difluoromethyl)-2,6-dihydroxy-4-phenyloxane-3,5-dicarboxylate is CCOC(=O)C1C(c2ccccc2)C(C(=O)OCC)C(O)(C(F)F)OC1(O)C(F)F.
What is the InChIKey of diethyl 2,6-bis(difluoromethyl)-2,6-dihydroxy-4-phenyloxane-3,5-dicarboxylate?
The InChIKey is OYKZOIMOWISDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F4O7/c1-3-28-14(24)12-11(10-8-6-5-7-9-10)13(15(25)29-4-2)19(27,17(22)23)30-18(12,26)16(20)21/h5-9,11-13,16-17,26-27H,3-4H2,1-2H3.
What are the key properties of diethyl 2,6-bis(difluoromethyl)-2,6-dihydroxy-4-phenyloxane-3,5-dicarboxylate?
diethyl 2,6-bis(difluoromethyl)-2,6-dihydroxy-4-phenyloxane-3,5-dicarboxylate has a molecular weight of 438.37 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,6-bis(difluoromethyl)-2,6-dihydroxy-4-phenyloxane-3,5-dicarboxylate is sourced from PubChem (CID 15490451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).