(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-nitro-6-phenylmethoxyoxane-2-carboxylic acid

C13H15NO9 — CID 175383573

IUPAC(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-nitro-6-phenylmethoxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@](OCc2ccccc2)([N+](=O)[O-])[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H15NO9/c15-8-9(16)11(17)13(14(20)21,23-10(8)12(18)19)22-6-7-4-2-1-3-5-7/h1-5,8-11,15-17H,6H2,(H,18,19)/t8-,9+,10+,11-,13+/m1/s1
InChIKeyQTHPWJCEJTZHJE-LNSPPBFMSA-N
MW329.26 g/mol
LogP-1.30
Rot. Bonds5

About (2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-nitro-6-phenylmethoxyoxane-2-carboxylic acid

(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-nitro-6-phenylmethoxyoxane-2-carboxylic acid (PubChem CID 175383573) has the molecular formula C13H15NO9 and a molecular weight of 329.26 g/mol. Its IUPAC name is (2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-nitro-6-phenylmethoxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-nitro-6-phenylmethoxyoxane-2-carboxylic acid
PubChem CID175383573
Molecular FormulaC13H15NO9
Molecular Weight329.26 g/mol
Exact Mass329.07
IUPAC Name(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-nitro-6-phenylmethoxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@](OCc2ccccc2)([N+](=O)[O-])[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H15NO9/c15-8-9(16)11(17)13(14(20)21,23-10(8)12(18)19)22-6-7-4-2-1-3-5-7/h1-5,8-11,15-17H,6H2,(H,18,19)/t8-,9+,10+,11-,13+/m1/s1
InChIKeyQTHPWJCEJTZHJE-LNSPPBFMSA-N
XLogP-1.30
TPSA159.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 5-1.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 (2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-nitro-6-phenylmethoxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-nitro-6-phenylmethoxyoxane-2-carboxylic acid (CID 175383573) is (2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-nitro-6-phenylmethoxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-nitro-6-phenylmethoxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-nitro-6-phenylmethoxyoxane-2-carboxylic acid is O=C(O)[C@H]1O[C@](OCc2ccccc2)([N+](=O)[O-])[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-nitro-6-phenylmethoxyoxane-2-carboxylic acid?
The InChIKey is QTHPWJCEJTZHJE-LNSPPBFMSA-N. The full InChI is InChI=1S/C13H15NO9/c15-8-9(16)11(17)13(14(20)21,23-10(8)12(18)19)22-6-7-4-2-1-3-5-7/h1-5,8-11,15-17H,6H2,(H,18,19)/t8-,9+,10+,11-,13+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-nitro-6-phenylmethoxyoxane-2-carboxylic acid?
(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-nitro-6-phenylmethoxyoxane-2-carboxylic acid has a molecular weight of 329.26 g/mol, XLogP of -1.30, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-nitro-6-phenylmethoxyoxane-2-carboxylic acid is sourced from PubChem (CID 175383573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).