1-[(1S,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyridin-2-one

C12H15NO5 — CID 101211563

IUPAC1-[(1S,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyridin-2-one
SMILESCc1ccc(=O)n([C@@H]2O[C@@]3(CO)CO[C@@H]2[C@@H]3O)c1
InChIInChI=1S/C12H15NO5/c1-7-2-3-8(15)13(4-7)11-9-10(16)12(5-14,18-11)6-17-9/h2-4,9-11,14,16H,5-6H2,1H3/t9-,10+,11-,12+/m1/s1
InChIKeyDKTNUXCRZCTGPN-KXNHARMFSA-N
MW253.25 g/mol
LogP-0.82
Rot. Bonds2

About 1-[(1S,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyridin-2-one

1-[(1S,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyridin-2-one (PubChem CID 101211563) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 1-[(1S,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyridin-2-one.

Molecular Properties

Compound Name1-[(1S,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyridin-2-one
PubChem CID101211563
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name1-[(1S,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyridin-2-one
SMILESCc1ccc(=O)n([C@@H]2O[C@@]3(CO)CO[C@@H]2[C@@H]3O)c1
InChIInChI=1S/C12H15NO5/c1-7-2-3-8(15)13(4-7)11-9-10(16)12(5-14,18-11)6-17-9/h2-4,9-11,14,16H,5-6H2,1H3/t9-,10+,11-,12+/m1/s1
InChIKeyDKTNUXCRZCTGPN-KXNHARMFSA-N
XLogP-0.82
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyridin-2-one?
The IUPAC name of 1-[(1S,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyridin-2-one (CID 101211563) is 1-[(1S,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyridin-2-one.
What is the SMILES notation for 1-[(1S,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyridin-2-one?
The canonical SMILES for 1-[(1S,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyridin-2-one is Cc1ccc(=O)n([C@@H]2O[C@@]3(CO)CO[C@@H]2[C@@H]3O)c1.
What is the InChIKey of 1-[(1S,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyridin-2-one?
The InChIKey is DKTNUXCRZCTGPN-KXNHARMFSA-N. The full InChI is InChI=1S/C12H15NO5/c1-7-2-3-8(15)13(4-7)11-9-10(16)12(5-14,18-11)6-17-9/h2-4,9-11,14,16H,5-6H2,1H3/t9-,10+,11-,12+/m1/s1.
What are the key properties of 1-[(1S,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyridin-2-one?
1-[(1S,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyridin-2-one has a molecular weight of 253.25 g/mol, XLogP of -0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyridin-2-one is sourced from PubChem (CID 101211563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).