[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]methyl nitrate

C12H15NO8 — CID 174639787

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]methyl nitrate
SMILESO=[N+]([O-])OC[C@H]1O[C@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H15NO8/c14-9-8(6-19-13(17)18)21-12(11(16)10(9)15)20-7-4-2-1-3-5-7/h1-5,8-12,14-16H,6H2/t8-,9-,10+,11-,12+/m1/s1
InChIKeyXAASUXNHDJUDAO-ZIQFBCGOSA-N
MW301.25 g/mol
LogP-0.92
Rot. Bonds5

About [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]methyl nitrate

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]methyl nitrate (PubChem CID 174639787) has the molecular formula C12H15NO8 and a molecular weight of 301.25 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]methyl nitrate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]methyl nitrate
PubChem CID174639787
Molecular FormulaC12H15NO8
Molecular Weight301.25 g/mol
Exact Mass301.08
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]methyl nitrate
SMILESO=[N+]([O-])OC[C@H]1O[C@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H15NO8/c14-9-8(6-19-13(17)18)21-12(11(16)10(9)15)20-7-4-2-1-3-5-7/h1-5,8-12,14-16H,6H2/t8-,9-,10+,11-,12+/m1/s1
InChIKeyXAASUXNHDJUDAO-ZIQFBCGOSA-N
XLogP-0.92
TPSA131.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 5-0.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

(4R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
CID 51340684
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 54569433
(2R,3S,4S)-2-(hydroxymethyl)-5-phenoxyoxolane-3,4-diol
CID 70003357
2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenoxyoxane-3,4,5-triol
CID 134846505
(3S,4S,6R)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol
CID 70933922
sodium [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate
CID 101339304
(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
[azaniumyloxy-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxy]phosphoryl]oxyazanium
CID 132548374
diamino [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methyl phosphate
CID 132548375
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl phosphate
CID 25245837
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxymethyl dihydrogen phosphate
CID 71488931
acetonitrile;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 70170998

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]methyl nitrate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]methyl nitrate (CID 174639787) is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]methyl nitrate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]methyl nitrate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]methyl nitrate is O=[N+]([O-])OC[C@H]1O[C@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]methyl nitrate?
The InChIKey is XAASUXNHDJUDAO-ZIQFBCGOSA-N. The full InChI is InChI=1S/C12H15NO8/c14-9-8(6-19-13(17)18)21-12(11(16)10(9)15)20-7-4-2-1-3-5-7/h1-5,8-12,14-16H,6H2/t8-,9-,10+,11-,12+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]methyl nitrate?
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]methyl nitrate has a molecular weight of 301.25 g/mol, XLogP of -0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]methyl nitrate is sourced from PubChem (CID 174639787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).