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

C12H19O6P — CID 71119741

IUPAC5-methyl-3-oxo-3-pentoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one
SMILESCCCCCOP1(=O)OCC2COC(=O)C2=C(C)O1
InChIInChI=1S/C12H19O6P/c1-3-4-5-6-16-19(14)17-8-10-7-15-12(13)11(10)9(2)18-19/h10H,3-8H2,1-2H3
InChIKeyLFMKWTFQEORFHY-UHFFFAOYSA-N
MW290.25 g/mol
LogP2.80
Rot. Bonds5

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

5-methyl-3-oxo-3-pentoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one (PubChem CID 71119741) has the molecular formula C12H19O6P and a molecular weight of 290.25 g/mol. Its IUPAC name is 5-methyl-3-oxo-3-pentoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one.

Molecular Properties

Compound Name5-methyl-3-oxo-3-pentoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one
PubChem CID71119741
Molecular FormulaC12H19O6P
Molecular Weight290.25 g/mol
Exact Mass290.09
IUPAC Name5-methyl-3-oxo-3-pentoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one
SMILESCCCCCOP1(=O)OCC2COC(=O)C2=C(C)O1
InChIInChI=1S/C12H19O6P/c1-3-4-5-6-16-19(14)17-8-10-7-15-12(13)11(10)9(2)18-19/h10H,3-8H2,1-2H3
InChIKeyLFMKWTFQEORFHY-UHFFFAOYSA-N
XLogP2.80
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-oxo-3-pentoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one?
The IUPAC name of 5-methyl-3-oxo-3-pentoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one (CID 71119741) is 5-methyl-3-oxo-3-pentoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one.
What is the SMILES notation for 5-methyl-3-oxo-3-pentoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one?
The canonical SMILES for 5-methyl-3-oxo-3-pentoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one is CCCCCOP1(=O)OCC2COC(=O)C2=C(C)O1.
What is the InChIKey of 5-methyl-3-oxo-3-pentoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one?
The InChIKey is LFMKWTFQEORFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19O6P/c1-3-4-5-6-16-19(14)17-8-10-7-15-12(13)11(10)9(2)18-19/h10H,3-8H2,1-2H3.
What are the key properties of 5-methyl-3-oxo-3-pentoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one?
5-methyl-3-oxo-3-pentoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one has a molecular weight of 290.25 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-oxo-3-pentoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one is sourced from PubChem (CID 71119741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).