3-ethoxy-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one

C9H13O6P — CID 71119748

IUPAC3-ethoxy-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one
SMILESCCOP1(=O)OCC2COC(=O)C2=C(C)O1
InChIInChI=1S/C9H13O6P/c1-3-13-16(11)14-5-7-4-12-9(10)8(7)6(2)15-16/h7H,3-5H2,1-2H3
InChIKeyKZNQYVSUNABBEC-UHFFFAOYSA-N
MW248.17 g/mol
LogP1.62
Rot. Bonds2

About 3-ethoxy-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one

3-ethoxy-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one (PubChem CID 71119748) has the molecular formula C9H13O6P and a molecular weight of 248.17 g/mol. Its IUPAC name is 3-ethoxy-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one.

Molecular Properties

Compound Name3-ethoxy-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one
PubChem CID71119748
Molecular FormulaC9H13O6P
Molecular Weight248.17 g/mol
Exact Mass248.04
IUPAC Name3-ethoxy-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one
SMILESCCOP1(=O)OCC2COC(=O)C2=C(C)O1
InChIInChI=1S/C9H13O6P/c1-3-13-16(11)14-5-7-4-12-9(10)8(7)6(2)15-16/h7H,3-5H2,1-2H3
InChIKeyKZNQYVSUNABBEC-UHFFFAOYSA-N
XLogP1.62
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.17
LogP ≤ 51.62
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 3-ethoxy-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one?
The IUPAC name of 3-ethoxy-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one (CID 71119748) is 3-ethoxy-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one.
What is the SMILES notation for 3-ethoxy-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one?
The canonical SMILES for 3-ethoxy-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one is CCOP1(=O)OCC2COC(=O)C2=C(C)O1.
What is the InChIKey of 3-ethoxy-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one?
The InChIKey is KZNQYVSUNABBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13O6P/c1-3-13-16(11)14-5-7-4-12-9(10)8(7)6(2)15-16/h7H,3-5H2,1-2H3.
What are the key properties of 3-ethoxy-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one?
3-ethoxy-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one has a molecular weight of 248.17 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one is sourced from PubChem (CID 71119748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).