(2S,3S,4S,5S,6R)-6-methyl-2-(2-nitrophenyl)oxane-2,3,4,5-tetrol

C12H15NO7 — CID 70140220

IUPAC(2S,3S,4S,5S,6R)-6-methyl-2-(2-nitrophenyl)oxane-2,3,4,5-tetrol
SMILESC[C@H]1O[C@@](O)(c2ccccc2[N+](=O)[O-])[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H15NO7/c1-6-9(14)10(15)11(16)12(17,20-6)7-4-2-3-5-8(7)13(18)19/h2-6,9-11,14-17H,1H3/t6-,9-,10+,11+,12+/m1/s1
InChIKeyJIMQGYPDRFZILS-FDMIMSKNSA-N
MW285.25 g/mol
LogP-0.76
Rot. Bonds2

About (2S,3S,4S,5S,6R)-6-methyl-2-(2-nitrophenyl)oxane-2,3,4,5-tetrol

(2S,3S,4S,5S,6R)-6-methyl-2-(2-nitrophenyl)oxane-2,3,4,5-tetrol (PubChem CID 70140220) has the molecular formula C12H15NO7 and a molecular weight of 285.25 g/mol. Its IUPAC name is (2S,3S,4S,5S,6R)-6-methyl-2-(2-nitrophenyl)oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2S,3S,4S,5S,6R)-6-methyl-2-(2-nitrophenyl)oxane-2,3,4,5-tetrol
PubChem CID70140220
Molecular FormulaC12H15NO7
Molecular Weight285.25 g/mol
Exact Mass285.08
IUPAC Name(2S,3S,4S,5S,6R)-6-methyl-2-(2-nitrophenyl)oxane-2,3,4,5-tetrol
SMILESC[C@H]1O[C@@](O)(c2ccccc2[N+](=O)[O-])[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H15NO7/c1-6-9(14)10(15)11(16)12(17,20-6)7-4-2-3-5-8(7)13(18)19/h2-6,9-11,14-17H,1H3/t6-,9-,10+,11+,12+/m1/s1
InChIKeyJIMQGYPDRFZILS-FDMIMSKNSA-N
XLogP-0.76
TPSA133.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 5-0.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

(2S,3S,4R,5R,6S)-2-methyl-6-(2-nitrophenyl)sulfanyloxane-3,4,5-triol
CID 125028457
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CID 129293080
(5S)-2,5-dimethyl-4-[methyl-(2-nitrophenyl)sulfanylamino]oxane-3,5-diol
CID 163883152
1-(2-nitrophenyl)cyclopropan-1-amine
CID 55253196
trans-2-O-ethyl 1-O-methyl (1R,2R)-1-(2-nitrophenyl)cyclopropane-1,2-dicarboxylate
CID 102153179
methanol;2-nitrophenol
CID 157303764
1-(2-nitrophenyl)cyclopropane-1-carbaldehyde
CID 10888753
azanide;1,2-dinitrobenzene;platinum
CID 158959684
methyl 1,2,6-trimethyl-4-(2-nitrophenyl)pyridine-4-carboxylate
CID 68938598
2-hydroxy-1-(methoxymethyl)-2-(2-nitrophenyl)indol-3-one
CID 101498454
methyl (3R,5R)-2-methyl-5-(2-nitrophenyl)-3-phenyl-1,2-oxazolidine-5-carboxylate
CID 24757626
[1-(2-nitrophenyl)cyclopropyl]methanamine
CID 55253012

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6R)-6-methyl-2-(2-nitrophenyl)oxane-2,3,4,5-tetrol?
The IUPAC name of (2S,3S,4S,5S,6R)-6-methyl-2-(2-nitrophenyl)oxane-2,3,4,5-tetrol (CID 70140220) is (2S,3S,4S,5S,6R)-6-methyl-2-(2-nitrophenyl)oxane-2,3,4,5-tetrol.
What is the SMILES notation for (2S,3S,4S,5S,6R)-6-methyl-2-(2-nitrophenyl)oxane-2,3,4,5-tetrol?
The canonical SMILES for (2S,3S,4S,5S,6R)-6-methyl-2-(2-nitrophenyl)oxane-2,3,4,5-tetrol is C[C@H]1O[C@@](O)(c2ccccc2[N+](=O)[O-])[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5S,6R)-6-methyl-2-(2-nitrophenyl)oxane-2,3,4,5-tetrol?
The InChIKey is JIMQGYPDRFZILS-FDMIMSKNSA-N. The full InChI is InChI=1S/C12H15NO7/c1-6-9(14)10(15)11(16)12(17,20-6)7-4-2-3-5-8(7)13(18)19/h2-6,9-11,14-17H,1H3/t6-,9-,10+,11+,12+/m1/s1.
What are the key properties of (2S,3S,4S,5S,6R)-6-methyl-2-(2-nitrophenyl)oxane-2,3,4,5-tetrol?
(2S,3S,4S,5S,6R)-6-methyl-2-(2-nitrophenyl)oxane-2,3,4,5-tetrol has a molecular weight of 285.25 g/mol, XLogP of -0.76, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S,6R)-6-methyl-2-(2-nitrophenyl)oxane-2,3,4,5-tetrol is sourced from PubChem (CID 70140220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).