(2R,3S,4S,5R)-5-(nitromethyl)-2-phenylmethoxyoxane-3,4,5-triol

C13H17NO7 — CID 11220274

IUPAC(2R,3S,4S,5R)-5-(nitromethyl)-2-phenylmethoxyoxane-3,4,5-triol
SMILESO=[N+]([O-])C[C@@]1(O)CO[C@@H](OCc2ccccc2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H17NO7/c15-10-11(16)13(17,7-14(18)19)8-21-12(10)20-6-9-4-2-1-3-5-9/h1-5,10-12,15-17H,6-8H2/t10-,11-,12+,13+/m0/s1
InChIKeyMCEJVWPYHIIEJJ-WUHRBBMRSA-N
MW299.28 g/mol
LogP-0.71
Rot. Bonds5

About (2R,3S,4S,5R)-5-(nitromethyl)-2-phenylmethoxyoxane-3,4,5-triol

(2R,3S,4S,5R)-5-(nitromethyl)-2-phenylmethoxyoxane-3,4,5-triol (PubChem CID 11220274) has the molecular formula C13H17NO7 and a molecular weight of 299.28 g/mol. Its IUPAC name is (2R,3S,4S,5R)-5-(nitromethyl)-2-phenylmethoxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-5-(nitromethyl)-2-phenylmethoxyoxane-3,4,5-triol
PubChem CID11220274
Molecular FormulaC13H17NO7
Molecular Weight299.28 g/mol
Exact Mass299.10
IUPAC Name(2R,3S,4S,5R)-5-(nitromethyl)-2-phenylmethoxyoxane-3,4,5-triol
SMILESO=[N+]([O-])C[C@@]1(O)CO[C@@H](OCc2ccccc2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H17NO7/c15-10-11(16)13(17,7-14(18)19)8-21-12(10)20-6-9-4-2-1-3-5-9/h1-5,10-12,15-17H,6-8H2/t10-,11-,12+,13+/m0/s1
InChIKeyMCEJVWPYHIIEJJ-WUHRBBMRSA-N
XLogP-0.71
TPSA122.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 5-0.71
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'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-5-(nitromethyl)-2-phenylmethoxyoxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R)-5-(nitromethyl)-2-phenylmethoxyoxane-3,4,5-triol (CID 11220274) is (2R,3S,4S,5R)-5-(nitromethyl)-2-phenylmethoxyoxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R)-5-(nitromethyl)-2-phenylmethoxyoxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R)-5-(nitromethyl)-2-phenylmethoxyoxane-3,4,5-triol is O=[N+]([O-])C[C@@]1(O)CO[C@@H](OCc2ccccc2)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R)-5-(nitromethyl)-2-phenylmethoxyoxane-3,4,5-triol?
The InChIKey is MCEJVWPYHIIEJJ-WUHRBBMRSA-N. The full InChI is InChI=1S/C13H17NO7/c15-10-11(16)13(17,7-14(18)19)8-21-12(10)20-6-9-4-2-1-3-5-9/h1-5,10-12,15-17H,6-8H2/t10-,11-,12+,13+/m0/s1.
What are the key properties of (2R,3S,4S,5R)-5-(nitromethyl)-2-phenylmethoxyoxane-3,4,5-triol?
(2R,3S,4S,5R)-5-(nitromethyl)-2-phenylmethoxyoxane-3,4,5-triol has a molecular weight of 299.28 g/mol, XLogP of -0.71, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-5-(nitromethyl)-2-phenylmethoxyoxane-3,4,5-triol is sourced from PubChem (CID 11220274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).