trimethyl 1,1-dimethoxy-1lambda5-phosphacyclohexa-1,3,5-triene-2,3,6-tricarboxylate

C13H17O8P — CID 13496748

IUPACtrimethyl 1,1-dimethoxy-1lambda5-phosphacyclohexa-1,3,5-triene-2,3,6-tricarboxylate
SMILESCOC(=O)C1=CC=C(C(=O)OC)P(OC)(OC)=C1C(=O)OC
InChIInChI=1S/C13H17O8P/c1-17-11(14)8-6-7-9(12(15)18-2)22(20-4,21-5)10(8)13(16)19-3/h6-7H,1-5H3
InChIKeyBYRWYENVRMZETQ-UHFFFAOYSA-N
MW332.25 g/mol
LogP0.64
Rot. Bonds5

About trimethyl 1,1-dimethoxy-1lambda5-phosphacyclohexa-1,3,5-triene-2,3,6-tricarboxylate

trimethyl 1,1-dimethoxy-1lambda5-phosphacyclohexa-1,3,5-triene-2,3,6-tricarboxylate (PubChem CID 13496748) has the molecular formula C13H17O8P and a molecular weight of 332.25 g/mol. Its IUPAC name is trimethyl 1,1-dimethoxy-1lambda5-phosphacyclohexa-1,3,5-triene-2,3,6-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 1,1-dimethoxy-1lambda5-phosphacyclohexa-1,3,5-triene-2,3,6-tricarboxylate
PubChem CID13496748
Molecular FormulaC13H17O8P
Molecular Weight332.25 g/mol
Exact Mass332.07
IUPAC Nametrimethyl 1,1-dimethoxy-1lambda5-phosphacyclohexa-1,3,5-triene-2,3,6-tricarboxylate
SMILESCOC(=O)C1=CC=C(C(=O)OC)P(OC)(OC)=C1C(=O)OC
InChIInChI=1S/C13H17O8P/c1-17-11(14)8-6-7-9(12(15)18-2)22(20-4,21-5)10(8)13(16)19-3/h6-7H,1-5H3
InChIKeyBYRWYENVRMZETQ-UHFFFAOYSA-N
XLogP0.64
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.25
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethyl 1,1-dimethoxy-1lambda5-phosphacyclohexa-1,3,5-triene-2,3,6-tricarboxylate?
The IUPAC name of trimethyl 1,1-dimethoxy-1lambda5-phosphacyclohexa-1,3,5-triene-2,3,6-tricarboxylate (CID 13496748) is trimethyl 1,1-dimethoxy-1lambda5-phosphacyclohexa-1,3,5-triene-2,3,6-tricarboxylate.
What is the SMILES notation for trimethyl 1,1-dimethoxy-1lambda5-phosphacyclohexa-1,3,5-triene-2,3,6-tricarboxylate?
The canonical SMILES for trimethyl 1,1-dimethoxy-1lambda5-phosphacyclohexa-1,3,5-triene-2,3,6-tricarboxylate is COC(=O)C1=CC=C(C(=O)OC)P(OC)(OC)=C1C(=O)OC.
What is the InChIKey of trimethyl 1,1-dimethoxy-1lambda5-phosphacyclohexa-1,3,5-triene-2,3,6-tricarboxylate?
The InChIKey is BYRWYENVRMZETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17O8P/c1-17-11(14)8-6-7-9(12(15)18-2)22(20-4,21-5)10(8)13(16)19-3/h6-7H,1-5H3.
What are the key properties of trimethyl 1,1-dimethoxy-1lambda5-phosphacyclohexa-1,3,5-triene-2,3,6-tricarboxylate?
trimethyl 1,1-dimethoxy-1lambda5-phosphacyclohexa-1,3,5-triene-2,3,6-tricarboxylate has a molecular weight of 332.25 g/mol, XLogP of 0.64, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 1,1-dimethoxy-1lambda5-phosphacyclohexa-1,3,5-triene-2,3,6-tricarboxylate is sourced from PubChem (CID 13496748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).