1-(2,2,2-trimethoxy-4-methyl-5-methylidene-1,3,2λ5-dioxaphospholan-4-yl)ethanone

C9H17O6P — CID 23418075

IUPAC1-(2,2,2-trimethoxy-4-methyl-5-methylidene-1,3,2λ5-dioxaphospholan-4-yl)ethanone
SMILESC=C1OP(OC)(OC)(OC)OC1(C)C(C)=O
InChIInChI=1S/C9H17O6P/c1-7(10)9(3)8(2)14-16(11-4,12-5,13-6)15-9/h2H2,1,3-6H3
InChIKeyLQLWERFUTRYZIZ-UHFFFAOYSA-N
MW252.20 g/mol
LogP1.96
Rot. Bonds4

About 1-(2,2,2-trimethoxy-4-methyl-5-methylidene-1,3,2λ5-dioxaphospholan-4-yl)ethanone

1-(2,2,2-trimethoxy-4-methyl-5-methylidene-1,3,2λ5-dioxaphospholan-4-yl)ethanone (PubChem CID 23418075) has the molecular formula C9H17O6P and a molecular weight of 252.20 g/mol. Its IUPAC name is 1-(2,2,2-trimethoxy-4-methyl-5-methylidene-1,3,2λ5-dioxaphospholan-4-yl)ethanone.

Molecular Properties

Compound Name1-(2,2,2-trimethoxy-4-methyl-5-methylidene-1,3,2λ5-dioxaphospholan-4-yl)ethanone
PubChem CID23418075
Molecular FormulaC9H17O6P
Molecular Weight252.20 g/mol
Exact Mass252.08
IUPAC Name1-(2,2,2-trimethoxy-4-methyl-5-methylidene-1,3,2λ5-dioxaphospholan-4-yl)ethanone
SMILESC=C1OP(OC)(OC)(OC)OC1(C)C(C)=O
InChIInChI=1S/C9H17O6P/c1-7(10)9(3)8(2)14-16(11-4,12-5,13-6)15-9/h2H2,1,3-6H3
InChIKeyLQLWERFUTRYZIZ-UHFFFAOYSA-N
XLogP1.96
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trimethoxy-4-methyl-5-methylidene-1,3,2λ5-dioxaphospholan-4-yl)ethanone?
The IUPAC name of 1-(2,2,2-trimethoxy-4-methyl-5-methylidene-1,3,2λ5-dioxaphospholan-4-yl)ethanone (CID 23418075) is 1-(2,2,2-trimethoxy-4-methyl-5-methylidene-1,3,2λ5-dioxaphospholan-4-yl)ethanone.
What is the SMILES notation for 1-(2,2,2-trimethoxy-4-methyl-5-methylidene-1,3,2λ5-dioxaphospholan-4-yl)ethanone?
The canonical SMILES for 1-(2,2,2-trimethoxy-4-methyl-5-methylidene-1,3,2λ5-dioxaphospholan-4-yl)ethanone is C=C1OP(OC)(OC)(OC)OC1(C)C(C)=O.
What is the InChIKey of 1-(2,2,2-trimethoxy-4-methyl-5-methylidene-1,3,2λ5-dioxaphospholan-4-yl)ethanone?
The InChIKey is LQLWERFUTRYZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17O6P/c1-7(10)9(3)8(2)14-16(11-4,12-5,13-6)15-9/h2H2,1,3-6H3.
What are the key properties of 1-(2,2,2-trimethoxy-4-methyl-5-methylidene-1,3,2λ5-dioxaphospholan-4-yl)ethanone?
1-(2,2,2-trimethoxy-4-methyl-5-methylidene-1,3,2λ5-dioxaphospholan-4-yl)ethanone has a molecular weight of 252.20 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trimethoxy-4-methyl-5-methylidene-1,3,2λ5-dioxaphospholan-4-yl)ethanone is sourced from PubChem (CID 23418075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).