ethyl 3-hydroxy-7,7-dimethyl-4-oxo-2H-furo[2,3-c]pyran-3-carboxylate

C12H16O6 — CID 118252891

IUPACethyl 3-hydroxy-7,7-dimethyl-4-oxo-2H-furo[2,3-c]pyran-3-carboxylate
SMILESCCOC(=O)C1(O)COC2=C1C(=O)COC2(C)C
InChIInChI=1S/C12H16O6/c1-4-16-10(14)12(15)6-17-9-8(12)7(13)5-18-11(9,2)3/h15H,4-6H2,1-3H3
InChIKeySXDPHHGFECYRDV-UHFFFAOYSA-N
MW256.25 g/mol
LogP-0.06
Rot. Bonds2

About ethyl 3-hydroxy-7,7-dimethyl-4-oxo-2H-furo[2,3-c]pyran-3-carboxylate

ethyl 3-hydroxy-7,7-dimethyl-4-oxo-2H-furo[2,3-c]pyran-3-carboxylate (PubChem CID 118252891) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is ethyl 3-hydroxy-7,7-dimethyl-4-oxo-2H-furo[2,3-c]pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxy-7,7-dimethyl-4-oxo-2H-furo[2,3-c]pyran-3-carboxylate
PubChem CID118252891
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Nameethyl 3-hydroxy-7,7-dimethyl-4-oxo-2H-furo[2,3-c]pyran-3-carboxylate
SMILESCCOC(=O)C1(O)COC2=C1C(=O)COC2(C)C
InChIInChI=1S/C12H16O6/c1-4-16-10(14)12(15)6-17-9-8(12)7(13)5-18-11(9,2)3/h15H,4-6H2,1-3H3
InChIKeySXDPHHGFECYRDV-UHFFFAOYSA-N
XLogP-0.06
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-7,7-dimethyl-4-oxo-2H-furo[2,3-c]pyran-3-carboxylate?
The IUPAC name of ethyl 3-hydroxy-7,7-dimethyl-4-oxo-2H-furo[2,3-c]pyran-3-carboxylate (CID 118252891) is ethyl 3-hydroxy-7,7-dimethyl-4-oxo-2H-furo[2,3-c]pyran-3-carboxylate.
What is the SMILES notation for ethyl 3-hydroxy-7,7-dimethyl-4-oxo-2H-furo[2,3-c]pyran-3-carboxylate?
The canonical SMILES for ethyl 3-hydroxy-7,7-dimethyl-4-oxo-2H-furo[2,3-c]pyran-3-carboxylate is CCOC(=O)C1(O)COC2=C1C(=O)COC2(C)C.
What is the InChIKey of ethyl 3-hydroxy-7,7-dimethyl-4-oxo-2H-furo[2,3-c]pyran-3-carboxylate?
The InChIKey is SXDPHHGFECYRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6/c1-4-16-10(14)12(15)6-17-9-8(12)7(13)5-18-11(9,2)3/h15H,4-6H2,1-3H3.
What are the key properties of ethyl 3-hydroxy-7,7-dimethyl-4-oxo-2H-furo[2,3-c]pyran-3-carboxylate?
ethyl 3-hydroxy-7,7-dimethyl-4-oxo-2H-furo[2,3-c]pyran-3-carboxylate has a molecular weight of 256.25 g/mol, XLogP of -0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-7,7-dimethyl-4-oxo-2H-furo[2,3-c]pyran-3-carboxylate is sourced from PubChem (CID 118252891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).