2-[[(2S,3R,5S)-4,4-dichloro-3,5-dimethyloxolan-2-yl]methoxy]-6-nitro-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide

C14H16Cl2NO7P — CID 122548893

IUPAC2-[[(2S,3R,5S)-4,4-dichloro-3,5-dimethyloxolan-2-yl]methoxy]-6-nitro-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide
SMILESC[C@@H]1O[C@H](COP2(=O)OCc3cc([N+](=O)[O-])ccc3O2)[C@@H](C)C1(Cl)Cl
InChIInChI=1S/C14H16Cl2NO7P/c1-8-13(23-9(2)14(8,15)16)7-22-25(20)21-6-10-5-11(17(18)19)3-4-12(10)24-25/h3-5,8-9,13H,6-7H2,1-2H3/t8-,9+,13-,25?/m1/s1
InChIKeyGBIKFLGFVHKZHI-GJHKTGSFSA-N
MW412.16 g/mol
LogP4.23
Rot. Bonds4

About 2-[[(2S,3R,5S)-4,4-dichloro-3,5-dimethyloxolan-2-yl]methoxy]-6-nitro-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide

2-[[(2S,3R,5S)-4,4-dichloro-3,5-dimethyloxolan-2-yl]methoxy]-6-nitro-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide (PubChem CID 122548893) has the molecular formula C14H16Cl2NO7P and a molecular weight of 412.16 g/mol. Its IUPAC name is 2-[[(2S,3R,5S)-4,4-dichloro-3,5-dimethyloxolan-2-yl]methoxy]-6-nitro-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide.

Molecular Properties

Compound Name2-[[(2S,3R,5S)-4,4-dichloro-3,5-dimethyloxolan-2-yl]methoxy]-6-nitro-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide
PubChem CID122548893
Molecular FormulaC14H16Cl2NO7P
Molecular Weight412.16 g/mol
Exact Mass411.00
IUPAC Name2-[[(2S,3R,5S)-4,4-dichloro-3,5-dimethyloxolan-2-yl]methoxy]-6-nitro-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide
SMILESC[C@@H]1O[C@H](COP2(=O)OCc3cc([N+](=O)[O-])ccc3O2)[C@@H](C)C1(Cl)Cl
InChIInChI=1S/C14H16Cl2NO7P/c1-8-13(23-9(2)14(8,15)16)7-22-25(20)21-6-10-5-11(17(18)19)3-4-12(10)24-25/h3-5,8-9,13H,6-7H2,1-2H3/t8-,9+,13-,25?/m1/s1
InChIKeyGBIKFLGFVHKZHI-GJHKTGSFSA-N
XLogP4.23
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.16
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R,5S)-4,4-dichloro-3,5-dimethyloxolan-2-yl]methoxy]-6-nitro-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide?
The IUPAC name of 2-[[(2S,3R,5S)-4,4-dichloro-3,5-dimethyloxolan-2-yl]methoxy]-6-nitro-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide (CID 122548893) is 2-[[(2S,3R,5S)-4,4-dichloro-3,5-dimethyloxolan-2-yl]methoxy]-6-nitro-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide.
What is the SMILES notation for 2-[[(2S,3R,5S)-4,4-dichloro-3,5-dimethyloxolan-2-yl]methoxy]-6-nitro-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide?
The canonical SMILES for 2-[[(2S,3R,5S)-4,4-dichloro-3,5-dimethyloxolan-2-yl]methoxy]-6-nitro-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide is C[C@@H]1O[C@H](COP2(=O)OCc3cc([N+](=O)[O-])ccc3O2)[C@@H](C)C1(Cl)Cl.
What is the InChIKey of 2-[[(2S,3R,5S)-4,4-dichloro-3,5-dimethyloxolan-2-yl]methoxy]-6-nitro-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide?
The InChIKey is GBIKFLGFVHKZHI-GJHKTGSFSA-N. The full InChI is InChI=1S/C14H16Cl2NO7P/c1-8-13(23-9(2)14(8,15)16)7-22-25(20)21-6-10-5-11(17(18)19)3-4-12(10)24-25/h3-5,8-9,13H,6-7H2,1-2H3/t8-,9+,13-,25?/m1/s1.
What are the key properties of 2-[[(2S,3R,5S)-4,4-dichloro-3,5-dimethyloxolan-2-yl]methoxy]-6-nitro-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide?
2-[[(2S,3R,5S)-4,4-dichloro-3,5-dimethyloxolan-2-yl]methoxy]-6-nitro-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide has a molecular weight of 412.16 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3R,5S)-4,4-dichloro-3,5-dimethyloxolan-2-yl]methoxy]-6-nitro-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide is sourced from PubChem (CID 122548893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).