(2R,4aS,8aS)-2-phenyl-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-one

C13H15NO3 — CID 25189016

IUPAC(2R,4aS,8aS)-2-phenyl-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-one
SMILESO=C1CC[C@@H]2O[C@H](c3ccccc3)OC[C@@H]2N1
InChIInChI=1S/C13H15NO3/c15-12-7-6-11-10(14-12)8-16-13(17-11)9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2,(H,14,15)/t10-,11-,13+/m0/s1
InChIKeyLDKJJEPRRMGXOY-GMXVVIOVSA-N
MW233.27 g/mol
LogP1.38
Rot. Bonds1

About (2R,4aS,8aS)-2-phenyl-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-one

(2R,4aS,8aS)-2-phenyl-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-one (PubChem CID 25189016) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (2R,4aS,8aS)-2-phenyl-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(2R,4aS,8aS)-2-phenyl-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-one
PubChem CID25189016
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(2R,4aS,8aS)-2-phenyl-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-one
SMILESO=C1CC[C@@H]2O[C@H](c3ccccc3)OC[C@@H]2N1
InChIInChI=1S/C13H15NO3/c15-12-7-6-11-10(14-12)8-16-13(17-11)9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2,(H,14,15)/t10-,11-,13+/m0/s1
InChIKeyLDKJJEPRRMGXOY-GMXVVIOVSA-N
XLogP1.38
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 44435019
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CID 44435047
N-[(2R,4S,5R)-4-methyl-2-phenyl-1,3-dioxan-5-yl]-2-phenylacetamide
CID 44435077
(5R,6S)-6-[(Z)-3-hydroxyprop-1-enyl]-5-phenylmethoxypiperidin-2-one
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CID 10315823
5-Acetylamino-4-phenyl-1,3-dioxane
CID 13655868
(6S)-6-[(1R)-1-phenylmethoxypropyl]piperidin-2-one
CID 14609818
(2S,4aR,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-one
CID 101420657
(5R,6S)-6-methyl-5-phenylmethoxypiperidin-2-one
CID 131115734
(2S,5S)-2-[2-(methoxymethoxy)ethyl]-5-phenylmethoxy-3,4,4a,5,6,7-hexahydro-2H-pyrido[1,2-b]oxazin-8-one
CID 135050355
(2S)-2-[(4R)-2,2-diphenyl-1,3-dioxan-4-yl]piperidin-4-one
CID 25180822
benzyl (2S)-6-oxopiperidine-2-carboxylate
CID 10799629

Frequently Asked Questions

What is the IUPAC name of (2R,4aS,8aS)-2-phenyl-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-one?
The IUPAC name of (2R,4aS,8aS)-2-phenyl-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-one (CID 25189016) is (2R,4aS,8aS)-2-phenyl-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-one.
What is the SMILES notation for (2R,4aS,8aS)-2-phenyl-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-one?
The canonical SMILES for (2R,4aS,8aS)-2-phenyl-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-one is O=C1CC[C@@H]2O[C@H](c3ccccc3)OC[C@@H]2N1.
What is the InChIKey of (2R,4aS,8aS)-2-phenyl-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-one?
The InChIKey is LDKJJEPRRMGXOY-GMXVVIOVSA-N. The full InChI is InChI=1S/C13H15NO3/c15-12-7-6-11-10(14-12)8-16-13(17-11)9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2,(H,14,15)/t10-,11-,13+/m0/s1.
What are the key properties of (2R,4aS,8aS)-2-phenyl-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-one?
(2R,4aS,8aS)-2-phenyl-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-one has a molecular weight of 233.27 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,8aS)-2-phenyl-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-one is sourced from PubChem (CID 25189016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).