[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(4-hydroxy-3-nitrophenyl)methanone

C15H18N2O5 — CID 99577529

IUPAC[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(4-hydroxy-3-nitrophenyl)methanone
SMILESO=C(c1ccc(O)c([N+](=O)[O-])c1)N1CC[C@H]2OCCC[C@H]2C1
InChIInChI=1S/C15H18N2O5/c18-13-4-3-10(8-12(13)17(20)21)15(19)16-6-5-14-11(9-16)2-1-7-22-14/h3-4,8,11,14,18H,1-2,5-7,9H2/t11-,14+/m0/s1
InChIKeyNQJHRROJZZGTAJ-SMDDNHRTSA-N
MW306.32 g/mol
LogP1.94
Rot. Bonds2

About [(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(4-hydroxy-3-nitrophenyl)methanone

[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(4-hydroxy-3-nitrophenyl)methanone (PubChem CID 99577529) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is [(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(4-hydroxy-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(4-hydroxy-3-nitrophenyl)methanone
PubChem CID99577529
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(4-hydroxy-3-nitrophenyl)methanone
SMILESO=C(c1ccc(O)c([N+](=O)[O-])c1)N1CC[C@H]2OCCC[C@H]2C1
InChIInChI=1S/C15H18N2O5/c18-13-4-3-10(8-12(13)17(20)21)15(19)16-6-5-14-11(9-16)2-1-7-22-14/h3-4,8,11,14,18H,1-2,5-7,9H2/t11-,14+/m0/s1
InChIKeyNQJHRROJZZGTAJ-SMDDNHRTSA-N
XLogP1.94
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(4-hydroxy-3-nitrophenyl)methanone
CID 99577528
[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-[2-(dimethylamino)-4-pyridinyl]methanone
CID 97060768
[(3S)-3-(furan-2-yl)pyrrolidin-1-yl]-(3-hydroxy-4-nitrophenyl)methanone
CID 97212484
7-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 99622294
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 9295736
(3-hydroxy-4-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 103604644
(4-chloro-3-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 107877647
(3-hydroxy-4-nitrophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 103747814
(3,4-dinitrophenyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 121333742
5-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-nitrobenzonitrile
CID 124868559
N-[(2S,4S)-2-cyclopropyloxan-4-yl]-4-hydroxy-3-nitrobenzamide
CID 99703380
[2-(1-aminoethyl)morpholin-4-yl]-(4-methyl-3-nitrophenyl)methanone
CID 81487374

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(4-hydroxy-3-nitrophenyl)methanone?
The IUPAC name of [(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(4-hydroxy-3-nitrophenyl)methanone (CID 99577529) is [(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(4-hydroxy-3-nitrophenyl)methanone.
What is the SMILES notation for [(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(4-hydroxy-3-nitrophenyl)methanone?
The canonical SMILES for [(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(4-hydroxy-3-nitrophenyl)methanone is O=C(c1ccc(O)c([N+](=O)[O-])c1)N1CC[C@H]2OCCC[C@H]2C1.
What is the InChIKey of [(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(4-hydroxy-3-nitrophenyl)methanone?
The InChIKey is NQJHRROJZZGTAJ-SMDDNHRTSA-N. The full InChI is InChI=1S/C15H18N2O5/c18-13-4-3-10(8-12(13)17(20)21)15(19)16-6-5-14-11(9-16)2-1-7-22-14/h3-4,8,11,14,18H,1-2,5-7,9H2/t11-,14+/m0/s1.
What are the key properties of [(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(4-hydroxy-3-nitrophenyl)methanone?
[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(4-hydroxy-3-nitrophenyl)methanone has a molecular weight of 306.32 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(4-hydroxy-3-nitrophenyl)methanone is sourced from PubChem (CID 99577529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).