1-[(2R,4S,5R)-4-butoxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one

C14H21NO4 — CID 167095313

IUPAC1-[(2R,4S,5R)-4-butoxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one
SMILESCCCCO[C@H]1C[C@H](n2ccc(=O)cc2)O[C@@H]1CO
InChIInChI=1S/C14H21NO4/c1-2-3-8-18-12-9-14(19-13(12)10-16)15-6-4-11(17)5-7-15/h4-7,12-14,16H,2-3,8-10H2,1H3/t12-,13+,14+/m0/s1
InChIKeyFLIOVPKADUBPKT-BFHYXJOUSA-N
MW267.32 g/mol
LogP1.31
Rot. Bonds6

About 1-[(2R,4S,5R)-4-butoxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one

1-[(2R,4S,5R)-4-butoxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one (PubChem CID 167095313) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-butoxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-butoxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one
PubChem CID167095313
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name1-[(2R,4S,5R)-4-butoxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one
SMILESCCCCO[C@H]1C[C@H](n2ccc(=O)cc2)O[C@@H]1CO
InChIInChI=1S/C14H21NO4/c1-2-3-8-18-12-9-14(19-13(12)10-16)15-6-4-11(17)5-7-15/h4-7,12-14,16H,2-3,8-10H2,1H3/t12-,13+,14+/m0/s1
InChIKeyFLIOVPKADUBPKT-BFHYXJOUSA-N
XLogP1.31
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-butoxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one?
The IUPAC name of 1-[(2R,4S,5R)-4-butoxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one (CID 167095313) is 1-[(2R,4S,5R)-4-butoxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one.
What is the SMILES notation for 1-[(2R,4S,5R)-4-butoxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one?
The canonical SMILES for 1-[(2R,4S,5R)-4-butoxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one is CCCCO[C@H]1C[C@H](n2ccc(=O)cc2)O[C@@H]1CO.
What is the InChIKey of 1-[(2R,4S,5R)-4-butoxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one?
The InChIKey is FLIOVPKADUBPKT-BFHYXJOUSA-N. The full InChI is InChI=1S/C14H21NO4/c1-2-3-8-18-12-9-14(19-13(12)10-16)15-6-4-11(17)5-7-15/h4-7,12-14,16H,2-3,8-10H2,1H3/t12-,13+,14+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-4-butoxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one?
1-[(2R,4S,5R)-4-butoxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one has a molecular weight of 267.32 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-4-butoxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one is sourced from PubChem (CID 167095313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).