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

C11H17O6P — CID 71119738

IUPAC5-ethyl-3-oxo-3-propoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one
SMILESCCCOP1(=O)OCC2COC(=O)C2=C(CC)O1
InChIInChI=1S/C11H17O6P/c1-3-5-15-18(13)16-7-8-6-14-11(12)10(8)9(4-2)17-18/h8H,3-7H2,1-2H3
InChIKeyKZEGQLHRXAHDFY-UHFFFAOYSA-N
MW276.22 g/mol
LogP2.40
Rot. Bonds4

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

5-ethyl-3-oxo-3-propoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one (PubChem CID 71119738) has the molecular formula C11H17O6P and a molecular weight of 276.22 g/mol. Its IUPAC name is 5-ethyl-3-oxo-3-propoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one.

Molecular Properties

Compound Name5-ethyl-3-oxo-3-propoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one
PubChem CID71119738
Molecular FormulaC11H17O6P
Molecular Weight276.22 g/mol
Exact Mass276.08
IUPAC Name5-ethyl-3-oxo-3-propoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one
SMILESCCCOP1(=O)OCC2COC(=O)C2=C(CC)O1
InChIInChI=1S/C11H17O6P/c1-3-5-15-18(13)16-7-8-6-14-11(12)10(8)9(4-2)17-18/h8H,3-7H2,1-2H3
InChIKeyKZEGQLHRXAHDFY-UHFFFAOYSA-N
XLogP2.40
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.22
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-ethyl-3-oxo-3-propoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one with MolForge

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Launch Full Analysis

Related Compounds

Cyclophostin
CID 9578246
(3R,8aR)-5-methyl-3-oxo-3-pentadecoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one
CID 10862913
CID 11762053
CID 11762053
(3R,8aS)-3-methoxy-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one
CID 92204752
(3R,8aS)-5-methyl-3-oxo-3-pentadecoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one
CID 118728274
(3R,8aS)-3-hexadecoxy-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one
CID 118728275
(3S,5aR)-3-methoxy-1-methyl-3-oxo-4,5,5a,6-tetrahydrofuro[3,4-e]oxaphosphepin-8-one
CID 25137489
(3R,5aS)-3-methoxy-1-methyl-3-oxo-4,5,5a,6-tetrahydrofuro[3,4-e]oxaphosphepin-8-one
CID 71462637
Methyl 2-methoxy-7-methyl-2-oxo-4,5-dihydro-1,3,2lambda5-dioxaphosphepine-6-carboxylate
CID 127035875
Tert-butyl 2-methoxy-7-methyl-2-oxo-4,5-dihydro-1,3,2lambda5-dioxaphosphepine-6-carboxylate
CID 127036330
Salinipostin K
CID 129903145
Salinipostin A
CID 129903177

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-oxo-3-propoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one?
The IUPAC name of 5-ethyl-3-oxo-3-propoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one (CID 71119738) is 5-ethyl-3-oxo-3-propoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one.
What is the SMILES notation for 5-ethyl-3-oxo-3-propoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one?
The canonical SMILES for 5-ethyl-3-oxo-3-propoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one is CCCOP1(=O)OCC2COC(=O)C2=C(CC)O1.
What is the InChIKey of 5-ethyl-3-oxo-3-propoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one?
The InChIKey is KZEGQLHRXAHDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17O6P/c1-3-5-15-18(13)16-7-8-6-14-11(12)10(8)9(4-2)17-18/h8H,3-7H2,1-2H3.
What are the key properties of 5-ethyl-3-oxo-3-propoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one?
5-ethyl-3-oxo-3-propoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one has a molecular weight of 276.22 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-oxo-3-propoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one is sourced from PubChem (CID 71119738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).