ethyl (3S,4S)-3,4-dihydroxy-2,2,4-trimethyl-3H-pyrano[2,3-b]pyridine-6-carboxylate

C14H19NO5 — CID 164877296

IUPACethyl (3S,4S)-3,4-dihydroxy-2,2,4-trimethyl-3H-pyrano[2,3-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1cnc2c(c1)[C@](C)(O)[C@H](O)C(C)(C)O2
InChIInChI=1S/C14H19NO5/c1-5-19-11(16)8-6-9-10(15-7-8)20-13(2,3)12(17)14(9,4)18/h6-7,12,17-18H,5H2,1-4H3/t12-,14+/m1/s1
InChIKeyRONATHMFUFAJIC-OCCSQVGLSA-N
MW281.31 g/mol
LogP1.00
Rot. Bonds2

About ethyl (3S,4S)-3,4-dihydroxy-2,2,4-trimethyl-3H-pyrano[2,3-b]pyridine-6-carboxylate

ethyl (3S,4S)-3,4-dihydroxy-2,2,4-trimethyl-3H-pyrano[2,3-b]pyridine-6-carboxylate (PubChem CID 164877296) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is ethyl (3S,4S)-3,4-dihydroxy-2,2,4-trimethyl-3H-pyrano[2,3-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4S)-3,4-dihydroxy-2,2,4-trimethyl-3H-pyrano[2,3-b]pyridine-6-carboxylate
PubChem CID164877296
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Nameethyl (3S,4S)-3,4-dihydroxy-2,2,4-trimethyl-3H-pyrano[2,3-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1cnc2c(c1)[C@](C)(O)[C@H](O)C(C)(C)O2
InChIInChI=1S/C14H19NO5/c1-5-19-11(16)8-6-9-10(15-7-8)20-13(2,3)12(17)14(9,4)18/h6-7,12,17-18H,5H2,1-4H3/t12-,14+/m1/s1
InChIKeyRONATHMFUFAJIC-OCCSQVGLSA-N
XLogP1.00
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-3,4-dihydroxy-2,2,4-trimethyl-3H-pyrano[2,3-b]pyridine-6-carboxylate?
The IUPAC name of ethyl (3S,4S)-3,4-dihydroxy-2,2,4-trimethyl-3H-pyrano[2,3-b]pyridine-6-carboxylate (CID 164877296) is ethyl (3S,4S)-3,4-dihydroxy-2,2,4-trimethyl-3H-pyrano[2,3-b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl (3S,4S)-3,4-dihydroxy-2,2,4-trimethyl-3H-pyrano[2,3-b]pyridine-6-carboxylate?
The canonical SMILES for ethyl (3S,4S)-3,4-dihydroxy-2,2,4-trimethyl-3H-pyrano[2,3-b]pyridine-6-carboxylate is CCOC(=O)c1cnc2c(c1)[C@](C)(O)[C@H](O)C(C)(C)O2.
What is the InChIKey of ethyl (3S,4S)-3,4-dihydroxy-2,2,4-trimethyl-3H-pyrano[2,3-b]pyridine-6-carboxylate?
The InChIKey is RONATHMFUFAJIC-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H19NO5/c1-5-19-11(16)8-6-9-10(15-7-8)20-13(2,3)12(17)14(9,4)18/h6-7,12,17-18H,5H2,1-4H3/t12-,14+/m1/s1.
What are the key properties of ethyl (3S,4S)-3,4-dihydroxy-2,2,4-trimethyl-3H-pyrano[2,3-b]pyridine-6-carboxylate?
ethyl (3S,4S)-3,4-dihydroxy-2,2,4-trimethyl-3H-pyrano[2,3-b]pyridine-6-carboxylate has a molecular weight of 281.31 g/mol, XLogP of 1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-3,4-dihydroxy-2,2,4-trimethyl-3H-pyrano[2,3-b]pyridine-6-carboxylate is sourced from PubChem (CID 164877296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).