2-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-5-methoxypyran-4-one

C17H23NO6 — CID 133111732

IUPAC2-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-5-methoxypyran-4-one
SMILESCCO[C@@H]1C[C@H](O)C12CCN(C(=O)c1cc(=O)c(OC)co1)CC2
InChIInChI=1S/C17H23NO6/c1-3-23-15-9-14(20)17(15)4-6-18(7-5-17)16(21)12-8-11(19)13(22-2)10-24-12/h8,10,14-15,20H,3-7,9H2,1-2H3/t14-,15+/m0/s1
InChIKeyOVBBSPOMJVSKIT-LSDHHAIUSA-N
MW337.37 g/mol
LogP1.04
Rot. Bonds4

About 2-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-5-methoxypyran-4-one

2-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-5-methoxypyran-4-one (PubChem CID 133111732) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is 2-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-5-methoxypyran-4-one.

Molecular Properties

Compound Name2-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-5-methoxypyran-4-one
PubChem CID133111732
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Name2-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-5-methoxypyran-4-one
SMILESCCO[C@@H]1C[C@H](O)C12CCN(C(=O)c1cc(=O)c(OC)co1)CC2
InChIInChI=1S/C17H23NO6/c1-3-23-15-9-14(20)17(15)4-6-18(7-5-17)16(21)12-8-11(19)13(22-2)10-24-12/h8,10,14-15,20H,3-7,9H2,1-2H3/t14-,15+/m0/s1
InChIKeyOVBBSPOMJVSKIT-LSDHHAIUSA-N
XLogP1.04
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-5-methoxypyran-4-one?
The IUPAC name of 2-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-5-methoxypyran-4-one (CID 133111732) is 2-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-5-methoxypyran-4-one.
What is the SMILES notation for 2-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-5-methoxypyran-4-one?
The canonical SMILES for 2-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-5-methoxypyran-4-one is CCO[C@@H]1C[C@H](O)C12CCN(C(=O)c1cc(=O)c(OC)co1)CC2.
What is the InChIKey of 2-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-5-methoxypyran-4-one?
The InChIKey is OVBBSPOMJVSKIT-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H23NO6/c1-3-23-15-9-14(20)17(15)4-6-18(7-5-17)16(21)12-8-11(19)13(22-2)10-24-12/h8,10,14-15,20H,3-7,9H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of 2-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-5-methoxypyran-4-one?
2-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-5-methoxypyran-4-one has a molecular weight of 337.37 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-5-methoxypyran-4-one is sourced from PubChem (CID 133111732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).