[2,4-dicarbonochloridoyloxy-6-(hydroxymethoxy)cyclohexyl] carbonochloridate

C10H11Cl3O8 — CID 123290050

IUPAC[2,4-dicarbonochloridoyloxy-6-(hydroxymethoxy)cyclohexyl] carbonochloridate
SMILESO=C(Cl)OC1CC(OCO)C(OC(=O)Cl)C(OC(=O)Cl)C1
InChIInChI=1S/C10H11Cl3O8/c11-8(15)19-4-1-5(18-3-14)7(21-10(13)17)6(2-4)20-9(12)16/h4-7,14H,1-3H2
InChIKeyOBWNMYQKIZUXLP-UHFFFAOYSA-N
MW365.55 g/mol
LogP2.35
Rot. Bonds5

About [2,4-dicarbonochloridoyloxy-6-(hydroxymethoxy)cyclohexyl] carbonochloridate

[2,4-dicarbonochloridoyloxy-6-(hydroxymethoxy)cyclohexyl] carbonochloridate (PubChem CID 123290050) has the molecular formula C10H11Cl3O8 and a molecular weight of 365.55 g/mol. Its IUPAC name is [2,4-dicarbonochloridoyloxy-6-(hydroxymethoxy)cyclohexyl] carbonochloridate.

Molecular Properties

Compound Name[2,4-dicarbonochloridoyloxy-6-(hydroxymethoxy)cyclohexyl] carbonochloridate
PubChem CID123290050
Molecular FormulaC10H11Cl3O8
Molecular Weight365.55 g/mol
Exact Mass363.95
IUPAC Name[2,4-dicarbonochloridoyloxy-6-(hydroxymethoxy)cyclohexyl] carbonochloridate
SMILESO=C(Cl)OC1CC(OCO)C(OC(=O)Cl)C(OC(=O)Cl)C1
InChIInChI=1S/C10H11Cl3O8/c11-8(15)19-4-1-5(18-3-14)7(21-10(13)17)6(2-4)20-9(12)16/h4-7,14H,1-3H2
InChIKeyOBWNMYQKIZUXLP-UHFFFAOYSA-N
XLogP2.35
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.55
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,4-dicarbonochloridoyloxy-6-(hydroxymethoxy)cyclohexyl] carbonochloridate?
The IUPAC name of [2,4-dicarbonochloridoyloxy-6-(hydroxymethoxy)cyclohexyl] carbonochloridate (CID 123290050) is [2,4-dicarbonochloridoyloxy-6-(hydroxymethoxy)cyclohexyl] carbonochloridate.
What is the SMILES notation for [2,4-dicarbonochloridoyloxy-6-(hydroxymethoxy)cyclohexyl] carbonochloridate?
The canonical SMILES for [2,4-dicarbonochloridoyloxy-6-(hydroxymethoxy)cyclohexyl] carbonochloridate is O=C(Cl)OC1CC(OCO)C(OC(=O)Cl)C(OC(=O)Cl)C1.
What is the InChIKey of [2,4-dicarbonochloridoyloxy-6-(hydroxymethoxy)cyclohexyl] carbonochloridate?
The InChIKey is OBWNMYQKIZUXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl3O8/c11-8(15)19-4-1-5(18-3-14)7(21-10(13)17)6(2-4)20-9(12)16/h4-7,14H,1-3H2.
What are the key properties of [2,4-dicarbonochloridoyloxy-6-(hydroxymethoxy)cyclohexyl] carbonochloridate?
[2,4-dicarbonochloridoyloxy-6-(hydroxymethoxy)cyclohexyl] carbonochloridate has a molecular weight of 365.55 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dicarbonochloridoyloxy-6-(hydroxymethoxy)cyclohexyl] carbonochloridate is sourced from PubChem (CID 123290050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).