ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-phenylpropanoate

C17H18O6 — CID 53370513

IUPACethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-phenylpropanoate
SMILESCCOC(=O)CC(c1ccccc1)c1oc(CO)cc(=O)c1O
InChIInChI=1S/C17H18O6/c1-2-22-15(20)9-13(11-6-4-3-5-7-11)17-16(21)14(19)8-12(10-18)23-17/h3-8,13,18,21H,2,9-10H2,1H3
InChIKeyUHOCACWIERNITP-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.92
Rot. Bonds6

About ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-phenylpropanoate

ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-phenylpropanoate (PubChem CID 53370513) has the molecular formula C17H18O6 and a molecular weight of 318.33 g/mol. Its IUPAC name is ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-phenylpropanoate
PubChem CID53370513
Molecular FormulaC17H18O6
Molecular Weight318.33 g/mol
Exact Mass318.11
IUPAC Nameethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-phenylpropanoate
SMILESCCOC(=O)CC(c1ccccc1)c1oc(CO)cc(=O)c1O
InChIInChI=1S/C17H18O6/c1-2-22-15(20)9-13(11-6-4-3-5-7-11)17-16(21)14(19)8-12(10-18)23-17/h3-8,13,18,21H,2,9-10H2,1H3
InChIKeyUHOCACWIERNITP-UHFFFAOYSA-N
XLogP1.92
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-phenylpropanoate?
The IUPAC name of ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-phenylpropanoate (CID 53370513) is ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-phenylpropanoate.
What is the SMILES notation for ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-phenylpropanoate?
The canonical SMILES for ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-phenylpropanoate is CCOC(=O)CC(c1ccccc1)c1oc(CO)cc(=O)c1O.
What is the InChIKey of ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-phenylpropanoate?
The InChIKey is UHOCACWIERNITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O6/c1-2-22-15(20)9-13(11-6-4-3-5-7-11)17-16(21)14(19)8-12(10-18)23-17/h3-8,13,18,21H,2,9-10H2,1H3.
What are the key properties of ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-phenylpropanoate?
ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-phenylpropanoate has a molecular weight of 318.33 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-phenylpropanoate is sourced from PubChem (CID 53370513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).