[2,3,4-tris[(2,2-dichloroacetyl)oxy]-6-hydroxy-5-phosphonooxycyclohexyl] 2,2-dichloroacetate

C14H13Cl8O13P — CID 21276942

IUPAC[2,3,4-tris[(2,2-dichloroacetyl)oxy]-6-hydroxy-5-phosphonooxycyclohexyl] 2,2-dichloroacetate
SMILESO=C(OC1C(O)C(OP(=O)(O)O)C(OC(=O)C(Cl)Cl)C(OC(=O)C(Cl)Cl)C1OC(=O)C(Cl)Cl)C(Cl)Cl
InChIInChI=1S/C14H13Cl8O13P/c15-7(16)11(24)31-2-1(23)3(35-36(28,29)30)5(33-13(26)9(19)20)6(34-14(27)10(21)22)4(2)32-12(25)8(17)18/h1-10,23H,(H2,28,29,30)
InChIKeyDSPTXIQXGDXPCN-UHFFFAOYSA-N
MW703.84 g/mol
LogP1.70
Rot. Bonds10

About [2,3,4-tris[(2,2-dichloroacetyl)oxy]-6-hydroxy-5-phosphonooxycyclohexyl] 2,2-dichloroacetate

[2,3,4-tris[(2,2-dichloroacetyl)oxy]-6-hydroxy-5-phosphonooxycyclohexyl] 2,2-dichloroacetate (PubChem CID 21276942) has the molecular formula C14H13Cl8O13P and a molecular weight of 703.84 g/mol. Its IUPAC name is [2,3,4-tris[(2,2-dichloroacetyl)oxy]-6-hydroxy-5-phosphonooxycyclohexyl] 2,2-dichloroacetate.

Molecular Properties

Compound Name[2,3,4-tris[(2,2-dichloroacetyl)oxy]-6-hydroxy-5-phosphonooxycyclohexyl] 2,2-dichloroacetate
PubChem CID21276942
Molecular FormulaC14H13Cl8O13P
Molecular Weight703.84 g/mol
Exact Mass699.76
IUPAC Name[2,3,4-tris[(2,2-dichloroacetyl)oxy]-6-hydroxy-5-phosphonooxycyclohexyl] 2,2-dichloroacetate
SMILESO=C(OC1C(O)C(OP(=O)(O)O)C(OC(=O)C(Cl)Cl)C(OC(=O)C(Cl)Cl)C1OC(=O)C(Cl)Cl)C(Cl)Cl
InChIInChI=1S/C14H13Cl8O13P/c15-7(16)11(24)31-2-1(23)3(35-36(28,29)30)5(33-13(26)9(19)20)6(34-14(27)10(21)22)4(2)32-12(25)8(17)18/h1-10,23H,(H2,28,29,30)
InChIKeyDSPTXIQXGDXPCN-UHFFFAOYSA-N
XLogP1.70
TPSA192.19 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.84
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,3,4-tris[(2,2-dichloroacetyl)oxy]-6-hydroxy-5-phosphonooxycyclohexyl] 2,2-dichloroacetate?
The IUPAC name of [2,3,4-tris[(2,2-dichloroacetyl)oxy]-6-hydroxy-5-phosphonooxycyclohexyl] 2,2-dichloroacetate (CID 21276942) is [2,3,4-tris[(2,2-dichloroacetyl)oxy]-6-hydroxy-5-phosphonooxycyclohexyl] 2,2-dichloroacetate.
What is the SMILES notation for [2,3,4-tris[(2,2-dichloroacetyl)oxy]-6-hydroxy-5-phosphonooxycyclohexyl] 2,2-dichloroacetate?
The canonical SMILES for [2,3,4-tris[(2,2-dichloroacetyl)oxy]-6-hydroxy-5-phosphonooxycyclohexyl] 2,2-dichloroacetate is O=C(OC1C(O)C(OP(=O)(O)O)C(OC(=O)C(Cl)Cl)C(OC(=O)C(Cl)Cl)C1OC(=O)C(Cl)Cl)C(Cl)Cl.
What is the InChIKey of [2,3,4-tris[(2,2-dichloroacetyl)oxy]-6-hydroxy-5-phosphonooxycyclohexyl] 2,2-dichloroacetate?
The InChIKey is DSPTXIQXGDXPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl8O13P/c15-7(16)11(24)31-2-1(23)3(35-36(28,29)30)5(33-13(26)9(19)20)6(34-14(27)10(21)22)4(2)32-12(25)8(17)18/h1-10,23H,(H2,28,29,30).
What are the key properties of [2,3,4-tris[(2,2-dichloroacetyl)oxy]-6-hydroxy-5-phosphonooxycyclohexyl] 2,2-dichloroacetate?
[2,3,4-tris[(2,2-dichloroacetyl)oxy]-6-hydroxy-5-phosphonooxycyclohexyl] 2,2-dichloroacetate has a molecular weight of 703.84 g/mol, XLogP of 1.70, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,4-tris[(2,2-dichloroacetyl)oxy]-6-hydroxy-5-phosphonooxycyclohexyl] 2,2-dichloroacetate is sourced from PubChem (CID 21276942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).