(2S,3R,4R,5S,6R)-4-(2-hydroxyethoxy)-2-methyl-6-(4-nitrophenoxy)oxane-3,5-diol

C14H19NO8 — CID 20676547

IUPAC(2S,3R,4R,5S,6R)-4-(2-hydroxyethoxy)-2-methyl-6-(4-nitrophenoxy)oxane-3,5-diol
SMILESC[C@@H]1O[C@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@H](OCCO)[C@@H]1O
InChIInChI=1S/C14H19NO8/c1-8-11(17)13(21-7-6-16)12(18)14(22-8)23-10-4-2-9(3-5-10)15(19)20/h2-5,8,11-14,16-18H,6-7H2,1H3/t8-,11+,12-,13+,14+/m0/s1
InChIKeyIIFQCVUALPPLNF-NIXGCWMWSA-N
MW329.31 g/mol
LogP-0.18
Rot. Bonds6

About (2S,3R,4R,5S,6R)-4-(2-hydroxyethoxy)-2-methyl-6-(4-nitrophenoxy)oxane-3,5-diol

(2S,3R,4R,5S,6R)-4-(2-hydroxyethoxy)-2-methyl-6-(4-nitrophenoxy)oxane-3,5-diol (PubChem CID 20676547) has the molecular formula C14H19NO8 and a molecular weight of 329.31 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-4-(2-hydroxyethoxy)-2-methyl-6-(4-nitrophenoxy)oxane-3,5-diol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-4-(2-hydroxyethoxy)-2-methyl-6-(4-nitrophenoxy)oxane-3,5-diol
PubChem CID20676547
Molecular FormulaC14H19NO8
Molecular Weight329.31 g/mol
Exact Mass329.11
IUPAC Name(2S,3R,4R,5S,6R)-4-(2-hydroxyethoxy)-2-methyl-6-(4-nitrophenoxy)oxane-3,5-diol
SMILESC[C@@H]1O[C@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@H](OCCO)[C@@H]1O
InChIInChI=1S/C14H19NO8/c1-8-11(17)13(21-7-6-16)12(18)14(22-8)23-10-4-2-9(3-5-10)15(19)20/h2-5,8,11-14,16-18H,6-7H2,1H3/t8-,11+,12-,13+,14+/m0/s1
InChIKeyIIFQCVUALPPLNF-NIXGCWMWSA-N
XLogP-0.18
TPSA131.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 5-0.18
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

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-methoxy-6-(4-nitrophenoxy)oxane-3,5-diol
CID 101046128
(3S,4S,6R)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol
CID 70933922
(2S)-2-methyl-3-(4-nitrophenoxy)oxirane
CID 87324919
(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
(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methoxy-2-(4-nitrophenoxy)oxane-3,4-diol
CID 101026203
(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
(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
sodium [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate
CID 101339304
(4-nitrophenyl)-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone
CID 3068339

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-4-(2-hydroxyethoxy)-2-methyl-6-(4-nitrophenoxy)oxane-3,5-diol?
The IUPAC name of (2S,3R,4R,5S,6R)-4-(2-hydroxyethoxy)-2-methyl-6-(4-nitrophenoxy)oxane-3,5-diol (CID 20676547) is (2S,3R,4R,5S,6R)-4-(2-hydroxyethoxy)-2-methyl-6-(4-nitrophenoxy)oxane-3,5-diol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-4-(2-hydroxyethoxy)-2-methyl-6-(4-nitrophenoxy)oxane-3,5-diol?
The canonical SMILES for (2S,3R,4R,5S,6R)-4-(2-hydroxyethoxy)-2-methyl-6-(4-nitrophenoxy)oxane-3,5-diol is C[C@@H]1O[C@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@H](OCCO)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-4-(2-hydroxyethoxy)-2-methyl-6-(4-nitrophenoxy)oxane-3,5-diol?
The InChIKey is IIFQCVUALPPLNF-NIXGCWMWSA-N. The full InChI is InChI=1S/C14H19NO8/c1-8-11(17)13(21-7-6-16)12(18)14(22-8)23-10-4-2-9(3-5-10)15(19)20/h2-5,8,11-14,16-18H,6-7H2,1H3/t8-,11+,12-,13+,14+/m0/s1.
What are the key properties of (2S,3R,4R,5S,6R)-4-(2-hydroxyethoxy)-2-methyl-6-(4-nitrophenoxy)oxane-3,5-diol?
(2S,3R,4R,5S,6R)-4-(2-hydroxyethoxy)-2-methyl-6-(4-nitrophenoxy)oxane-3,5-diol has a molecular weight of 329.31 g/mol, XLogP of -0.18, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-4-(2-hydroxyethoxy)-2-methyl-6-(4-nitrophenoxy)oxane-3,5-diol is sourced from PubChem (CID 20676547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).