dimethyl 4-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-3-methylnaphthalene-1,2-dicarboxylate

C20H23O7P — CID 51050964

IUPACdimethyl 4-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-3-methylnaphthalene-1,2-dicarboxylate
SMILESCOC(=O)c1c(C)c(P2(=O)OCC(C)(C)CO2)c2ccccc2c1C(=O)OC
InChIInChI=1S/C20H23O7P/c1-12-15(18(21)24-4)16(19(22)25-5)13-8-6-7-9-14(13)17(12)28(23)26-10-20(2,3)11-27-28/h6-9H,10-11H2,1-5H3
InChIKeyDWOLKLIVQZYTTJ-UHFFFAOYSA-N
MW406.37 g/mol
LogP3.61
Rot. Bonds3

About dimethyl 4-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-3-methylnaphthalene-1,2-dicarboxylate

dimethyl 4-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-3-methylnaphthalene-1,2-dicarboxylate (PubChem CID 51050964) has the molecular formula C20H23O7P and a molecular weight of 406.37 g/mol. Its IUPAC name is dimethyl 4-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-3-methylnaphthalene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-3-methylnaphthalene-1,2-dicarboxylate
PubChem CID51050964
Molecular FormulaC20H23O7P
Molecular Weight406.37 g/mol
Exact Mass406.12
IUPAC Namedimethyl 4-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-3-methylnaphthalene-1,2-dicarboxylate
SMILESCOC(=O)c1c(C)c(P2(=O)OCC(C)(C)CO2)c2ccccc2c1C(=O)OC
InChIInChI=1S/C20H23O7P/c1-12-15(18(21)24-4)16(19(22)25-5)13-8-6-7-9-14(13)17(12)28(23)26-10-20(2,3)11-27-28/h6-9H,10-11H2,1-5H3
InChIKeyDWOLKLIVQZYTTJ-UHFFFAOYSA-N
XLogP3.61
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-3-methylnaphthalene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-3-methylnaphthalene-1,2-dicarboxylate (CID 51050964) is dimethyl 4-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-3-methylnaphthalene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-3-methylnaphthalene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-3-methylnaphthalene-1,2-dicarboxylate is COC(=O)c1c(C)c(P2(=O)OCC(C)(C)CO2)c2ccccc2c1C(=O)OC.
What is the InChIKey of dimethyl 4-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-3-methylnaphthalene-1,2-dicarboxylate?
The InChIKey is DWOLKLIVQZYTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23O7P/c1-12-15(18(21)24-4)16(19(22)25-5)13-8-6-7-9-14(13)17(12)28(23)26-10-20(2,3)11-27-28/h6-9H,10-11H2,1-5H3.
What are the key properties of dimethyl 4-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-3-methylnaphthalene-1,2-dicarboxylate?
dimethyl 4-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-3-methylnaphthalene-1,2-dicarboxylate has a molecular weight of 406.37 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-3-methylnaphthalene-1,2-dicarboxylate is sourced from PubChem (CID 51050964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).