(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(3-nitrophenyl)prop-2-enyl]oxane-3,4,5-triol

C15H19NO7 — CID 44586891

IUPAC(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(3-nitrophenyl)prop-2-enyl]oxane-3,4,5-triol
SMILESC=C(C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H19NO7/c1-8(9-3-2-4-10(6-9)16(21)22)5-11-13(18)15(20)14(19)12(7-17)23-11/h2-4,6,11-15,17-20H,1,5,7H2/t11-,12+,13-,14-,15+/m0/s1
InChIKeyWRUFFRAOJDJDKO-AIEDFZFUSA-N
MW325.32 g/mol
LogP-0.16
Rot. Bonds5

About (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(3-nitrophenyl)prop-2-enyl]oxane-3,4,5-triol

(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(3-nitrophenyl)prop-2-enyl]oxane-3,4,5-triol (PubChem CID 44586891) has the molecular formula C15H19NO7 and a molecular weight of 325.32 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(3-nitrophenyl)prop-2-enyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(3-nitrophenyl)prop-2-enyl]oxane-3,4,5-triol
PubChem CID44586891
Molecular FormulaC15H19NO7
Molecular Weight325.32 g/mol
Exact Mass325.12
IUPAC Name(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(3-nitrophenyl)prop-2-enyl]oxane-3,4,5-triol
SMILESC=C(C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H19NO7/c1-8(9-3-2-4-10(6-9)16(21)22)5-11-13(18)15(20)14(19)12(7-17)23-11/h2-4,6,11-15,17-20H,1,5,7H2/t11-,12+,13-,14-,15+/m0/s1
InChIKeyWRUFFRAOJDJDKO-AIEDFZFUSA-N
XLogP-0.16
TPSA133.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 5-0.16
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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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(3-nitrophenyl)prop-2-enyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(3-nitrophenyl)prop-2-enyl]oxane-3,4,5-triol (CID 44586891) is (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(3-nitrophenyl)prop-2-enyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(3-nitrophenyl)prop-2-enyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(3-nitrophenyl)prop-2-enyl]oxane-3,4,5-triol is C=C(C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(3-nitrophenyl)prop-2-enyl]oxane-3,4,5-triol?
The InChIKey is WRUFFRAOJDJDKO-AIEDFZFUSA-N. The full InChI is InChI=1S/C15H19NO7/c1-8(9-3-2-4-10(6-9)16(21)22)5-11-13(18)15(20)14(19)12(7-17)23-11/h2-4,6,11-15,17-20H,1,5,7H2/t11-,12+,13-,14-,15+/m0/s1.
What are the key properties of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(3-nitrophenyl)prop-2-enyl]oxane-3,4,5-triol?
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(3-nitrophenyl)prop-2-enyl]oxane-3,4,5-triol has a molecular weight of 325.32 g/mol, XLogP of -0.16, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(3-nitrophenyl)prop-2-enyl]oxane-3,4,5-triol is sourced from PubChem (CID 44586891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).