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

C13H15Cl2NO8 — CID 10000059

IUPAC(2R,3R,4S,5S,6R)-2-[2-(dichloromethyl)-4-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESO=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C(Cl)Cl)c1
InChIInChI=1S/C13H15Cl2NO8/c14-12(15)6-3-5(16(21)22)1-2-7(6)23-13-11(20)10(19)9(18)8(4-17)24-13/h1-3,8-13,17-20H,4H2/t8-,9-,10+,11-,13+/m1/s1
InChIKeyRLBCAQXSTQCJGW-HMUNZLOLSA-N
MW384.17 g/mol
LogP0.25
Rot. Bonds5

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

(2R,3R,4S,5S,6R)-2-[2-(dichloromethyl)-4-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 10000059) has the molecular formula C13H15Cl2NO8 and a molecular weight of 384.17 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[2-(dichloromethyl)-4-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[2-(dichloromethyl)-4-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID10000059
Molecular FormulaC13H15Cl2NO8
Molecular Weight384.17 g/mol
Exact Mass383.02
IUPAC Name(2R,3R,4S,5S,6R)-2-[2-(dichloromethyl)-4-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESO=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C(Cl)Cl)c1
InChIInChI=1S/C13H15Cl2NO8/c14-12(15)6-3-5(16(21)22)1-2-7(6)23-13-11(20)10(19)9(18)8(4-17)24-13/h1-3,8-13,17-20H,4H2/t8-,9-,10+,11-,13+/m1/s1
InChIKeyRLBCAQXSTQCJGW-HMUNZLOLSA-N
XLogP0.25
TPSA142.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.17
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S,5S)-2-(2-chloro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71182093
(2S,3S,4R,5R,6S)-2-(2-chloro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56845468
(2S,3R,4R,5S)-2-(2,4-dinitrophenoxy)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14161009
(2S,3R,4S,5S,6R)-2-(2-fluoro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 53308502
2-[2-(2-chloro-4-nitrophenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71434031
(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-6-(2-chloro-4-nitrophenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 24780669
(3S,4S,6R)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol
CID 70933922
(2R,3S,4S,5S,6R)-6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol
CID 57496872
(2R,3S,4R,5S,6R)-6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol
CID 87761802
(2S,3R,4S,5S,6R)-2-(2,6-dichloro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 18651653
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[2-(dichloromethyl)-4-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[2-(dichloromethyl)-4-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 10000059) is (2R,3R,4S,5S,6R)-2-[2-(dichloromethyl)-4-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[2-(dichloromethyl)-4-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[2-(dichloromethyl)-4-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C(Cl)Cl)c1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[2-(dichloromethyl)-4-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is RLBCAQXSTQCJGW-HMUNZLOLSA-N. The full InChI is InChI=1S/C13H15Cl2NO8/c14-12(15)6-3-5(16(21)22)1-2-7(6)23-13-11(20)10(19)9(18)8(4-17)24-13/h1-3,8-13,17-20H,4H2/t8-,9-,10+,11-,13+/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[2-(dichloromethyl)-4-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[2-(dichloromethyl)-4-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 384.17 g/mol, XLogP of 0.25, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[2-(dichloromethyl)-4-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 10000059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).