ethyl 6-(difluoromethyl)-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate

C9H12F2O4 — CID 163269522

IUPACethyl 6-(difluoromethyl)-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCCOC(=O)C1=C(C(F)F)OC(O)CC1
InChIInChI=1S/C9H12F2O4/c1-2-14-9(13)5-3-4-6(12)15-7(5)8(10)11/h6,8,12H,2-4H2,1H3
InChIKeyRPWDXARMTMPHHZ-UHFFFAOYSA-N
MW222.19 g/mol
LogP1.20
Rot. Bonds3

About ethyl 6-(difluoromethyl)-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate

ethyl 6-(difluoromethyl)-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate (PubChem CID 163269522) has the molecular formula C9H12F2O4 and a molecular weight of 222.19 g/mol. Its IUPAC name is ethyl 6-(difluoromethyl)-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(difluoromethyl)-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate
PubChem CID163269522
Molecular FormulaC9H12F2O4
Molecular Weight222.19 g/mol
Exact Mass222.07
IUPAC Nameethyl 6-(difluoromethyl)-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCCOC(=O)C1=C(C(F)F)OC(O)CC1
InChIInChI=1S/C9H12F2O4/c1-2-14-9(13)5-3-4-6(12)15-7(5)8(10)11/h6,8,12H,2-4H2,1H3
InChIKeyRPWDXARMTMPHHZ-UHFFFAOYSA-N
XLogP1.20
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-ethoxy-2-propoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865299
ethyl 2-butoxy-6-(difluoromethyl)-4-ethoxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865302
ethyl 2-butoxy-4-ethoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865306
ethyl 6-(difluoromethyl)-2,4-diethoxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865307
ethyl 6-(difluoromethyl)-4-ethoxy-2-propoxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865308
ethyl 2-hydroxy-4-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 163269519
ethyl 2-hydroxy-3-prop-2-enyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 163269520
ethyl 2-hydroxy-3-propyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 163269523
ethyl 2-hydroxy-3-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 163269524
ethyl 2-hydroxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 163269525
3-(2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl)propanoic acid
CID 164028783
methyl 2-butoxy-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 52912852

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(difluoromethyl)-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate?
The IUPAC name of ethyl 6-(difluoromethyl)-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate (CID 163269522) is ethyl 6-(difluoromethyl)-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate.
What is the SMILES notation for ethyl 6-(difluoromethyl)-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate?
The canonical SMILES for ethyl 6-(difluoromethyl)-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate is CCOC(=O)C1=C(C(F)F)OC(O)CC1.
What is the InChIKey of ethyl 6-(difluoromethyl)-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate?
The InChIKey is RPWDXARMTMPHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2O4/c1-2-14-9(13)5-3-4-6(12)15-7(5)8(10)11/h6,8,12H,2-4H2,1H3.
What are the key properties of ethyl 6-(difluoromethyl)-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate?
ethyl 6-(difluoromethyl)-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate has a molecular weight of 222.19 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(difluoromethyl)-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 163269522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).