propyl (4S)-4-ethyl-3,4-dihydroxy-8-methoxy-1,3-dihydropyrano[3,4-c]pyridine-6-carboxylate

C15H21NO6 — CID 10495225

IUPACpropyl (4S)-4-ethyl-3,4-dihydroxy-8-methoxy-1,3-dihydropyrano[3,4-c]pyridine-6-carboxylate
SMILESCCCOC(=O)c1cc2c(c(OC)n1)COC(O)[C@]2(O)CC
InChIInChI=1S/C15H21NO6/c1-4-6-21-13(17)11-7-10-9(12(16-11)20-3)8-22-14(18)15(10,19)5-2/h7,14,18-19H,4-6,8H2,1-3H3/t14?,15-/m0/s1
InChIKeyMTILRUAOPPNRTP-LOACHALJSA-N
MW311.33 g/mol
LogP1.10
Rot. Bonds5

About propyl (4S)-4-ethyl-3,4-dihydroxy-8-methoxy-1,3-dihydropyrano[3,4-c]pyridine-6-carboxylate

propyl (4S)-4-ethyl-3,4-dihydroxy-8-methoxy-1,3-dihydropyrano[3,4-c]pyridine-6-carboxylate (PubChem CID 10495225) has the molecular formula C15H21NO6 and a molecular weight of 311.33 g/mol. Its IUPAC name is propyl (4S)-4-ethyl-3,4-dihydroxy-8-methoxy-1,3-dihydropyrano[3,4-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namepropyl (4S)-4-ethyl-3,4-dihydroxy-8-methoxy-1,3-dihydropyrano[3,4-c]pyridine-6-carboxylate
PubChem CID10495225
Molecular FormulaC15H21NO6
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Namepropyl (4S)-4-ethyl-3,4-dihydroxy-8-methoxy-1,3-dihydropyrano[3,4-c]pyridine-6-carboxylate
SMILESCCCOC(=O)c1cc2c(c(OC)n1)COC(O)[C@]2(O)CC
InChIInChI=1S/C15H21NO6/c1-4-6-21-13(17)11-7-10-9(12(16-11)20-3)8-22-14(18)15(10,19)5-2/h7,14,18-19H,4-6,8H2,1-3H3/t14?,15-/m0/s1
InChIKeyMTILRUAOPPNRTP-LOACHALJSA-N
XLogP1.10
TPSA98.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propyl (4S)-4-ethyl-3,4-dihydroxy-8-methoxy-1,3-dihydropyrano[3,4-c]pyridine-6-carboxylate?
The IUPAC name of propyl (4S)-4-ethyl-3,4-dihydroxy-8-methoxy-1,3-dihydropyrano[3,4-c]pyridine-6-carboxylate (CID 10495225) is propyl (4S)-4-ethyl-3,4-dihydroxy-8-methoxy-1,3-dihydropyrano[3,4-c]pyridine-6-carboxylate.
What is the SMILES notation for propyl (4S)-4-ethyl-3,4-dihydroxy-8-methoxy-1,3-dihydropyrano[3,4-c]pyridine-6-carboxylate?
The canonical SMILES for propyl (4S)-4-ethyl-3,4-dihydroxy-8-methoxy-1,3-dihydropyrano[3,4-c]pyridine-6-carboxylate is CCCOC(=O)c1cc2c(c(OC)n1)COC(O)[C@]2(O)CC.
What is the InChIKey of propyl (4S)-4-ethyl-3,4-dihydroxy-8-methoxy-1,3-dihydropyrano[3,4-c]pyridine-6-carboxylate?
The InChIKey is MTILRUAOPPNRTP-LOACHALJSA-N. The full InChI is InChI=1S/C15H21NO6/c1-4-6-21-13(17)11-7-10-9(12(16-11)20-3)8-22-14(18)15(10,19)5-2/h7,14,18-19H,4-6,8H2,1-3H3/t14?,15-/m0/s1.
What are the key properties of propyl (4S)-4-ethyl-3,4-dihydroxy-8-methoxy-1,3-dihydropyrano[3,4-c]pyridine-6-carboxylate?
propyl (4S)-4-ethyl-3,4-dihydroxy-8-methoxy-1,3-dihydropyrano[3,4-c]pyridine-6-carboxylate has a molecular weight of 311.33 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (4S)-4-ethyl-3,4-dihydroxy-8-methoxy-1,3-dihydropyrano[3,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 10495225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).