(4R,5S)-4-(4-nitrophenyl)-1,3-dioxan-5-ol

C10H11NO5 — CID 670521

IUPAC(4R,5S)-4-(4-nitrophenyl)-1,3-dioxan-5-ol
SMILESO=[N+]([O-])c1ccc([C@H]2OCOC[C@@H]2O)cc1
InChIInChI=1S/C10H11NO5/c12-9-5-15-6-16-10(9)7-1-3-8(4-2-7)11(13)14/h1-4,9-10,12H,5-6H2/t9-,10+/m0/s1
InChIKeyJEAGEBJAKVKMBE-VHSXEESVSA-N
MW225.20 g/mol
LogP1.00
Rot. Bonds2

About (4R,5S)-4-(4-nitrophenyl)-1,3-dioxan-5-ol

(4R,5S)-4-(4-nitrophenyl)-1,3-dioxan-5-ol (PubChem CID 670521) has the molecular formula C10H11NO5 and a molecular weight of 225.20 g/mol. Its IUPAC name is (4R,5S)-4-(4-nitrophenyl)-1,3-dioxan-5-ol.

Molecular Properties

Compound Name(4R,5S)-4-(4-nitrophenyl)-1,3-dioxan-5-ol
PubChem CID670521
Molecular FormulaC10H11NO5
Molecular Weight225.20 g/mol
Exact Mass225.06
IUPAC Name(4R,5S)-4-(4-nitrophenyl)-1,3-dioxan-5-ol
SMILESO=[N+]([O-])c1ccc([C@H]2OCOC[C@@H]2O)cc1
InChIInChI=1S/C10H11NO5/c12-9-5-15-6-16-10(9)7-1-3-8(4-2-7)11(13)14/h1-4,9-10,12H,5-6H2/t9-,10+/m0/s1
InChIKeyJEAGEBJAKVKMBE-VHSXEESVSA-N
XLogP1.00
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 51.00
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

2,2-dichloro-N-[(4R,5R)-4-(4-nitrophenyl)-1,3-dioxan-5-yl]acetamide
CID 10616760
(2S,4S,5R)-2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-dioxan-5-ol
CID 702804
2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-dioxan-5-ol
CID 2921539
7-(4-nitrophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole
CID 3745519
(7R,7aR)-7-(4-nitrophenyl)-1,3,4,5,7,7a-hexahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-4-ium
CID 6935181
(4R)-4-[(R)-(4-nitrophenyl)-phenylmethyl]-1,3-dioxolane
CID 11565449
(4R,5R)-5-bromo-4-(3-nitrophenyl)-1,3-dioxane
CID 10803249
[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanol
CID 15678237
2-(4-nitrophenyl)-1,3-dioxepane
CID 12562261
(4S,5R)-5-(dimethylamino)-4-(4-nitrophenyl)-1,3-dioxan-2-one
CID 99973008
[(2S,3R)-2-(4-nitrophenyl)oxolan-3-yl]-phenylmethanone
CID 11779363
(2R,5R)-2,5-bis(4-nitrophenyl)oxolane
CID 14770197

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-(4-nitrophenyl)-1,3-dioxan-5-ol?
The IUPAC name of (4R,5S)-4-(4-nitrophenyl)-1,3-dioxan-5-ol (CID 670521) is (4R,5S)-4-(4-nitrophenyl)-1,3-dioxan-5-ol.
What is the SMILES notation for (4R,5S)-4-(4-nitrophenyl)-1,3-dioxan-5-ol?
The canonical SMILES for (4R,5S)-4-(4-nitrophenyl)-1,3-dioxan-5-ol is O=[N+]([O-])c1ccc([C@H]2OCOC[C@@H]2O)cc1.
What is the InChIKey of (4R,5S)-4-(4-nitrophenyl)-1,3-dioxan-5-ol?
The InChIKey is JEAGEBJAKVKMBE-VHSXEESVSA-N. The full InChI is InChI=1S/C10H11NO5/c12-9-5-15-6-16-10(9)7-1-3-8(4-2-7)11(13)14/h1-4,9-10,12H,5-6H2/t9-,10+/m0/s1.
What are the key properties of (4R,5S)-4-(4-nitrophenyl)-1,3-dioxan-5-ol?
(4R,5S)-4-(4-nitrophenyl)-1,3-dioxan-5-ol has a molecular weight of 225.20 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-(4-nitrophenyl)-1,3-dioxan-5-ol is sourced from PubChem (CID 670521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).