(2R,3R,5S)-5-bromo-4,4-dichloro-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-ol

C12H11BrCl2NO8P — CID 122550884

IUPAC(2R,3R,5S)-5-bromo-4,4-dichloro-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-ol
SMILESO=[N+]([O-])c1ccc2c(c1)COP(=O)(OC[C@H]1O[C@@H](Br)C(Cl)(Cl)[C@@H]1O)O2
InChIInChI=1S/C12H11BrCl2NO8P/c13-11-12(14,15)10(17)9(23-11)5-22-25(20)21-4-6-3-7(16(18)19)1-2-8(6)24-25/h1-3,9-11,17H,4-5H2/t9-,10-,11-,25?/m1/s1
InChIKeyOGWOLZKXXXDQEY-NNKZMEEOSA-N
MW479.00 g/mol
LogP3.28
Rot. Bonds4

About (2R,3R,5S)-5-bromo-4,4-dichloro-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-ol

(2R,3R,5S)-5-bromo-4,4-dichloro-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-ol (PubChem CID 122550884) has the molecular formula C12H11BrCl2NO8P and a molecular weight of 479.00 g/mol. Its IUPAC name is (2R,3R,5S)-5-bromo-4,4-dichloro-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,5S)-5-bromo-4,4-dichloro-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-ol
PubChem CID122550884
Molecular FormulaC12H11BrCl2NO8P
Molecular Weight479.00 g/mol
Exact Mass476.88
IUPAC Name(2R,3R,5S)-5-bromo-4,4-dichloro-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-ol
SMILESO=[N+]([O-])c1ccc2c(c1)COP(=O)(OC[C@H]1O[C@@H](Br)C(Cl)(Cl)[C@@H]1O)O2
InChIInChI=1S/C12H11BrCl2NO8P/c13-11-12(14,15)10(17)9(23-11)5-22-25(20)21-4-6-3-7(16(18)19)1-2-8(6)24-25/h1-3,9-11,17H,4-5H2/t9-,10-,11-,25?/m1/s1
InChIKeyOGWOLZKXXXDQEY-NNKZMEEOSA-N
XLogP3.28
TPSA117.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.00
LogP ≤ 53.28
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (2R,3R,5S)-5-bromo-4,4-dichloro-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-ol with MolForge

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Related Compounds

2-[[(2S,3R,4S,5S)-4-chloro-4-fluoro-3,5-dimethyloxolan-2-yl]methoxy]-6-nitro-4H-1,3,2lambda5-benzodioxaphosphinine 2-oxide
CID 118180573
[(2R,3R,4S,5S)-5-bromo-4-chloro-4-fluoro-2-[(6-nitro-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] acetate
CID 124088849
CID 144803950
CID 144803950
2-[[(2S,3R,5S)-4,4-dichloro-3,5-dimethyloxolan-2-yl]methoxy]-6-nitro-4H-1,3,2lambda5-benzodioxaphosphinine 2-oxide
CID 122548893
CID 173578710
CID 173578710

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S)-5-bromo-4,4-dichloro-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-ol?
The IUPAC name of (2R,3R,5S)-5-bromo-4,4-dichloro-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-ol (CID 122550884) is (2R,3R,5S)-5-bromo-4,4-dichloro-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-ol.
What is the SMILES notation for (2R,3R,5S)-5-bromo-4,4-dichloro-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-ol?
The canonical SMILES for (2R,3R,5S)-5-bromo-4,4-dichloro-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-ol is O=[N+]([O-])c1ccc2c(c1)COP(=O)(OC[C@H]1O[C@@H](Br)C(Cl)(Cl)[C@@H]1O)O2.
What is the InChIKey of (2R,3R,5S)-5-bromo-4,4-dichloro-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-ol?
The InChIKey is OGWOLZKXXXDQEY-NNKZMEEOSA-N. The full InChI is InChI=1S/C12H11BrCl2NO8P/c13-11-12(14,15)10(17)9(23-11)5-22-25(20)21-4-6-3-7(16(18)19)1-2-8(6)24-25/h1-3,9-11,17H,4-5H2/t9-,10-,11-,25?/m1/s1.
What are the key properties of (2R,3R,5S)-5-bromo-4,4-dichloro-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-ol?
(2R,3R,5S)-5-bromo-4,4-dichloro-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-ol has a molecular weight of 479.00 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S)-5-bromo-4,4-dichloro-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-ol is sourced from PubChem (CID 122550884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).