tert-butyl 3-hydroxy-4-oxo-6-(phenylmethoxymethyl)pyran-2-carboxylate

C18H20O6 — CID 3010947

IUPACtert-butyl 3-hydroxy-4-oxo-6-(phenylmethoxymethyl)pyran-2-carboxylate
SMILESCC(C)(C)OC(=O)c1oc(COCc2ccccc2)cc(=O)c1O
InChIInChI=1S/C18H20O6/c1-18(2,3)24-17(21)16-15(20)14(19)9-13(23-16)11-22-10-12-7-5-4-6-8-12/h4-9,20H,10-11H2,1-3H3
InChIKeyLUSWYQMUEIJCPQ-UHFFFAOYSA-N
MW332.35 g/mol
LogP3.02
Rot. Bonds5

About tert-butyl 3-hydroxy-4-oxo-6-(phenylmethoxymethyl)pyran-2-carboxylate

tert-butyl 3-hydroxy-4-oxo-6-(phenylmethoxymethyl)pyran-2-carboxylate (PubChem CID 3010947) has the molecular formula C18H20O6 and a molecular weight of 332.35 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-4-oxo-6-(phenylmethoxymethyl)pyran-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-4-oxo-6-(phenylmethoxymethyl)pyran-2-carboxylate
PubChem CID3010947
Molecular FormulaC18H20O6
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Nametert-butyl 3-hydroxy-4-oxo-6-(phenylmethoxymethyl)pyran-2-carboxylate
SMILESCC(C)(C)OC(=O)c1oc(COCc2ccccc2)cc(=O)c1O
InChIInChI=1S/C18H20O6/c1-18(2,3)24-17(21)16-15(20)14(19)9-13(23-16)11-22-10-12-7-5-4-6-8-12/h4-9,20H,10-11H2,1-3H3
InChIKeyLUSWYQMUEIJCPQ-UHFFFAOYSA-N
XLogP3.02
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-4-oxo-6-(phenylmethoxymethyl)pyran-2-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-4-oxo-6-(phenylmethoxymethyl)pyran-2-carboxylate (CID 3010947) is tert-butyl 3-hydroxy-4-oxo-6-(phenylmethoxymethyl)pyran-2-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-4-oxo-6-(phenylmethoxymethyl)pyran-2-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-4-oxo-6-(phenylmethoxymethyl)pyran-2-carboxylate is CC(C)(C)OC(=O)c1oc(COCc2ccccc2)cc(=O)c1O.
What is the InChIKey of tert-butyl 3-hydroxy-4-oxo-6-(phenylmethoxymethyl)pyran-2-carboxylate?
The InChIKey is LUSWYQMUEIJCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O6/c1-18(2,3)24-17(21)16-15(20)14(19)9-13(23-16)11-22-10-12-7-5-4-6-8-12/h4-9,20H,10-11H2,1-3H3.
What are the key properties of tert-butyl 3-hydroxy-4-oxo-6-(phenylmethoxymethyl)pyran-2-carboxylate?
tert-butyl 3-hydroxy-4-oxo-6-(phenylmethoxymethyl)pyran-2-carboxylate has a molecular weight of 332.35 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-4-oxo-6-(phenylmethoxymethyl)pyran-2-carboxylate is sourced from PubChem (CID 3010947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).