(2R,3S,4S,5R,6R)-6-(hydroxymethyl)-2-(4-nitrophenoxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol

C18H25NO13 — CID 57110590

IUPAC(2R,3S,4S,5R,6R)-6-(hydroxymethyl)-2-(4-nitrophenoxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol
SMILESO=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@]2(O)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C18H25NO13/c20-5-9-11(22)13(24)14(25)16(31-9)18(27)15(26)12(23)10(6-21)32-17(18)30-8-3-1-7(2-4-8)19(28)29/h1-4,9-17,20-27H,5-6H2/t9-,10-,11-,12+,13+,14-,15+,16-,17+,18+/m1/s1
InChIKeyDAMTVOPROWJHMO-FDSUKFOJSA-N
MW463.39 g/mol
LogP-4.01
Rot. Bonds6

About (2R,3S,4S,5R,6R)-6-(hydroxymethyl)-2-(4-nitrophenoxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol

(2R,3S,4S,5R,6R)-6-(hydroxymethyl)-2-(4-nitrophenoxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol (PubChem CID 57110590) has the molecular formula C18H25NO13 and a molecular weight of 463.39 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-6-(hydroxymethyl)-2-(4-nitrophenoxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-6-(hydroxymethyl)-2-(4-nitrophenoxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol
PubChem CID57110590
Molecular FormulaC18H25NO13
Molecular Weight463.39 g/mol
Exact Mass463.13
IUPAC Name(2R,3S,4S,5R,6R)-6-(hydroxymethyl)-2-(4-nitrophenoxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol
SMILESO=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@]2(O)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C18H25NO13/c20-5-9-11(22)13(24)14(25)16(31-9)18(27)15(26)12(23)10(6-21)32-17(18)30-8-3-1-7(2-4-8)19(28)29/h1-4,9-17,20-27H,5-6H2/t9-,10-,11-,12+,13+,14-,15+,16-,17+,18+/m1/s1
InChIKeyDAMTVOPROWJHMO-FDSUKFOJSA-N
XLogP-4.01
TPSA232.67 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500463.39
LogP ≤ 5-4.01
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R,3S,4S,5R,6R)-6-(hydroxymethyl)-2-(4-nitrophenoxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol with MolForge

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Related Compounds

(3S,4S,6R)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol
CID 70933922
(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(4-nitrophenoxy)oxan-2-olate
CID 21115851
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-5-(4-nitrophenoxy)-6-sulfanyloxane-3,4-diol
CID 87814818
(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
(4-nitrophenyl)-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone
CID 3068339
(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
(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
(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,4S,5R,6S)-2-(hydroxymethyl)-4-methoxy-6-(4-nitrophenoxy)oxane-3,5-diol
CID 101046128
(2S,3R,4R,5S)-2-[(2S,3R,4S,5S)-4-hydroxy-2-[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-(4-nitrophenoxy)oxolan-3-yl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 46209973
4-(hydroxymethyl)-2,2-dimethyl-6-(4-nitrophenoxy)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 12902957
(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-2-(4-nitrophenoxy)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 67931971

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-6-(hydroxymethyl)-2-(4-nitrophenoxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-6-(hydroxymethyl)-2-(4-nitrophenoxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol (CID 57110590) is (2R,3S,4S,5R,6R)-6-(hydroxymethyl)-2-(4-nitrophenoxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-6-(hydroxymethyl)-2-(4-nitrophenoxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-6-(hydroxymethyl)-2-(4-nitrophenoxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol is O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@]2(O)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2R,3S,4S,5R,6R)-6-(hydroxymethyl)-2-(4-nitrophenoxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol?
The InChIKey is DAMTVOPROWJHMO-FDSUKFOJSA-N. The full InChI is InChI=1S/C18H25NO13/c20-5-9-11(22)13(24)14(25)16(31-9)18(27)15(26)12(23)10(6-21)32-17(18)30-8-3-1-7(2-4-8)19(28)29/h1-4,9-17,20-27H,5-6H2/t9-,10-,11-,12+,13+,14-,15+,16-,17+,18+/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-6-(hydroxymethyl)-2-(4-nitrophenoxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-6-(hydroxymethyl)-2-(4-nitrophenoxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol has a molecular weight of 463.39 g/mol, XLogP of -4.01, 6 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-6-(hydroxymethyl)-2-(4-nitrophenoxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol is sourced from PubChem (CID 57110590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).