(2R,3R,4S,5R,6S)-2-ethynyl-6-(4-nitrophenoxy)oxane-3,4,5-triol

C13H13NO7 — CID 10589942

IUPAC(2R,3R,4S,5R,6S)-2-ethynyl-6-(4-nitrophenoxy)oxane-3,4,5-triol
SMILESC#C[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H13NO7/c1-2-9-10(15)11(16)12(17)13(21-9)20-8-5-3-7(4-6-8)14(18)19/h1,3-6,9-13,15-17H/t9-,10+,11+,12-,13-/m1/s1
InChIKeySKJGMOWITQNRDD-KSSYENDESA-N
MW295.25 g/mol
LogP-0.59
Rot. Bonds3

About (2R,3R,4S,5R,6S)-2-ethynyl-6-(4-nitrophenoxy)oxane-3,4,5-triol

(2R,3R,4S,5R,6S)-2-ethynyl-6-(4-nitrophenoxy)oxane-3,4,5-triol (PubChem CID 10589942) has the molecular formula C13H13NO7 and a molecular weight of 295.25 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-2-ethynyl-6-(4-nitrophenoxy)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-2-ethynyl-6-(4-nitrophenoxy)oxane-3,4,5-triol
PubChem CID10589942
Molecular FormulaC13H13NO7
Molecular Weight295.25 g/mol
Exact Mass295.07
IUPAC Name(2R,3R,4S,5R,6S)-2-ethynyl-6-(4-nitrophenoxy)oxane-3,4,5-triol
SMILESC#C[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H13NO7/c1-2-9-10(15)11(16)12(17)13(21-9)20-8-5-3-7(4-6-8)14(18)19/h1,3-6,9-13,15-17H/t9-,10+,11+,12-,13-/m1/s1
InChIKeySKJGMOWITQNRDD-KSSYENDESA-N
XLogP-0.59
TPSA122.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 5-0.59
H-Bond Donors ≤ 53
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3S,4S,6R)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol
CID 70933922
(4S,5R)-2-(4-nitrophenoxy)oxane-3,4,5-triol
CID 166604487
actinium;(2S,3S,4S,5R)-6-[(2S,3S,5R)-2,3,5-trihydroxy-6-(4-nitrophenoxy)oxan-4-yl]oxyoxane-2,3,4,5-tetrol
CID 163199484
(4-nitrophenyl)-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone
CID 3068339
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 101019265
(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57496880
(5S)-2-[(2R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134693144
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101336196
sodium [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate
CID 101339304
(2S)-2-methyl-3-(4-nitrophenoxy)oxirane
CID 87324919
(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methoxy-2-(4-nitrophenoxy)oxane-3,4-diol
CID 101026203
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-methoxy-6-(4-nitrophenoxy)oxane-3,5-diol
CID 101046128

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-2-ethynyl-6-(4-nitrophenoxy)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6S)-2-ethynyl-6-(4-nitrophenoxy)oxane-3,4,5-triol (CID 10589942) is (2R,3R,4S,5R,6S)-2-ethynyl-6-(4-nitrophenoxy)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6S)-2-ethynyl-6-(4-nitrophenoxy)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6S)-2-ethynyl-6-(4-nitrophenoxy)oxane-3,4,5-triol is C#C[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6S)-2-ethynyl-6-(4-nitrophenoxy)oxane-3,4,5-triol?
The InChIKey is SKJGMOWITQNRDD-KSSYENDESA-N. The full InChI is InChI=1S/C13H13NO7/c1-2-9-10(15)11(16)12(17)13(21-9)20-8-5-3-7(4-6-8)14(18)19/h1,3-6,9-13,15-17H/t9-,10+,11+,12-,13-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6S)-2-ethynyl-6-(4-nitrophenoxy)oxane-3,4,5-triol?
(2R,3R,4S,5R,6S)-2-ethynyl-6-(4-nitrophenoxy)oxane-3,4,5-triol has a molecular weight of 295.25 g/mol, XLogP of -0.59, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-2-ethynyl-6-(4-nitrophenoxy)oxane-3,4,5-triol is sourced from PubChem (CID 10589942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).