[(4S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate

C18H22Cl3NO7 — CID 18634361

IUPAC[(4S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate
SMILESCC1(C)OC[C@@H]([C@@H]2OC(C)(C)O[C@H]2COC(=O)COc2nc(Cl)c(Cl)cc2Cl)O1
InChIInChI=1S/C18H22Cl3NO7/c1-17(2)26-7-12(27-17)14-11(28-18(3,4)29-14)6-24-13(23)8-25-16-10(20)5-9(19)15(21)22-16/h5,11-12,14H,6-8H2,1-4H3/t11-,12-,14+/m0/s1
InChIKeyMPLUCNXARUOIMM-SGMGOOAPSA-N
MW470.73 g/mol
LogP3.64
Rot. Bonds6

About [(4S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate

[(4S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate (PubChem CID 18634361) has the molecular formula C18H22Cl3NO7 and a molecular weight of 470.73 g/mol. Its IUPAC name is [(4S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate.

Molecular Properties

Compound Name[(4S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate
PubChem CID18634361
Molecular FormulaC18H22Cl3NO7
Molecular Weight470.73 g/mol
Exact Mass469.05
IUPAC Name[(4S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate
SMILESCC1(C)OC[C@@H]([C@@H]2OC(C)(C)O[C@H]2COC(=O)COc2nc(Cl)c(Cl)cc2Cl)O1
InChIInChI=1S/C18H22Cl3NO7/c1-17(2)26-7-12(27-17)14-11(28-18(3,4)29-14)6-24-13(23)8-25-16-10(20)5-9(19)15(21)22-16/h5,11-12,14H,6-8H2,1-4H3/t11-,12-,14+/m0/s1
InChIKeyMPLUCNXARUOIMM-SGMGOOAPSA-N
XLogP3.64
TPSA85.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.73
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [(4S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate?
The IUPAC name of [(4S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate (CID 18634361) is [(4S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate.
What is the SMILES notation for [(4S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate?
The canonical SMILES for [(4S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate is CC1(C)OC[C@@H]([C@@H]2OC(C)(C)O[C@H]2COC(=O)COc2nc(Cl)c(Cl)cc2Cl)O1.
What is the InChIKey of [(4S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate?
The InChIKey is MPLUCNXARUOIMM-SGMGOOAPSA-N. The full InChI is InChI=1S/C18H22Cl3NO7/c1-17(2)26-7-12(27-17)14-11(28-18(3,4)29-14)6-24-13(23)8-25-16-10(20)5-9(19)15(21)22-16/h5,11-12,14H,6-8H2,1-4H3/t11-,12-,14+/m0/s1.
What are the key properties of [(4S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate?
[(4S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate has a molecular weight of 470.73 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate is sourced from PubChem (CID 18634361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).