methyl 2-hydroxy-2-methoxy-6-methyloxaphosphinin-2-ium-5-carboxylate

C8H12O5P+ — CID 91936983

IUPACmethyl 2-hydroxy-2-methoxy-6-methyloxaphosphinin-2-ium-5-carboxylate
SMILESCOC(=O)C1=C(C)O[P+](O)(OC)C=C1
InChIInChI=1S/C8H12O5P/c1-6-7(8(9)11-2)4-5-14(10,12-3)13-6/h4-5,10H,1-3H3/q+1
InChIKeyAPVKOKBKWSCVQT-UHFFFAOYSA-N
MW219.15 g/mol
LogP1.38
Rot. Bonds2

About methyl 2-hydroxy-2-methoxy-6-methyloxaphosphinin-2-ium-5-carboxylate

methyl 2-hydroxy-2-methoxy-6-methyloxaphosphinin-2-ium-5-carboxylate (PubChem CID 91936983) has the molecular formula C8H12O5P+ and a molecular weight of 219.15 g/mol. Its IUPAC name is methyl 2-hydroxy-2-methoxy-6-methyloxaphosphinin-2-ium-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-methoxy-6-methyloxaphosphinin-2-ium-5-carboxylate
PubChem CID91936983
Molecular FormulaC8H12O5P+
Molecular Weight219.15 g/mol
Exact Mass219.04
IUPAC Namemethyl 2-hydroxy-2-methoxy-6-methyloxaphosphinin-2-ium-5-carboxylate
SMILESCOC(=O)C1=C(C)O[P+](O)(OC)C=C1
InChIInChI=1S/C8H12O5P/c1-6-7(8(9)11-2)4-5-14(10,12-3)13-6/h4-5,10H,1-3H3/q+1
InChIKeyAPVKOKBKWSCVQT-UHFFFAOYSA-N
XLogP1.38
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.15
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-methoxy-6-methyloxaphosphinin-2-ium-5-carboxylate?
The IUPAC name of methyl 2-hydroxy-2-methoxy-6-methyloxaphosphinin-2-ium-5-carboxylate (CID 91936983) is methyl 2-hydroxy-2-methoxy-6-methyloxaphosphinin-2-ium-5-carboxylate.
What is the SMILES notation for methyl 2-hydroxy-2-methoxy-6-methyloxaphosphinin-2-ium-5-carboxylate?
The canonical SMILES for methyl 2-hydroxy-2-methoxy-6-methyloxaphosphinin-2-ium-5-carboxylate is COC(=O)C1=C(C)O[P+](O)(OC)C=C1.
What is the InChIKey of methyl 2-hydroxy-2-methoxy-6-methyloxaphosphinin-2-ium-5-carboxylate?
The InChIKey is APVKOKBKWSCVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5P/c1-6-7(8(9)11-2)4-5-14(10,12-3)13-6/h4-5,10H,1-3H3/q+1.
What are the key properties of methyl 2-hydroxy-2-methoxy-6-methyloxaphosphinin-2-ium-5-carboxylate?
methyl 2-hydroxy-2-methoxy-6-methyloxaphosphinin-2-ium-5-carboxylate has a molecular weight of 219.15 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-methoxy-6-methyloxaphosphinin-2-ium-5-carboxylate is sourced from PubChem (CID 91936983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).