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

C7H9O6P — CID 147089078

IUPAC3-hydroxy-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one
SMILESCC1=C2C(=O)OCC2COP(=O)(O)O1
InChIInChI=1S/C7H9O6P/c1-4-6-5(2-11-7(6)8)3-12-14(9,10)13-4/h5H,2-3H2,1H3,(H,9,10)
InChIKeyBILADHGRJWTULC-UHFFFAOYSA-N
MW220.12 g/mol
LogP0.58
Rot. Bonds

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

3-hydroxy-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one (PubChem CID 147089078) has the molecular formula C7H9O6P and a molecular weight of 220.12 g/mol. Its IUPAC name is 3-hydroxy-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one.

Molecular Properties

Compound Name3-hydroxy-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one
PubChem CID147089078
Molecular FormulaC7H9O6P
Molecular Weight220.12 g/mol
Exact Mass220.01
IUPAC Name3-hydroxy-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one
SMILESCC1=C2C(=O)OCC2COP(=O)(O)O1
InChIInChI=1S/C7H9O6P/c1-4-6-5(2-11-7(6)8)3-12-14(9,10)13-4/h5H,2-3H2,1H3,(H,9,10)
InChIKeyBILADHGRJWTULC-UHFFFAOYSA-N
XLogP0.58
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.12
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-hydroxy-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one?
The IUPAC name of 3-hydroxy-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one (CID 147089078) is 3-hydroxy-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-hydroxy-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one?
The canonical SMILES for 3-hydroxy-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one is CC1=C2C(=O)OCC2COP(=O)(O)O1.
What is the InChIKey of 3-hydroxy-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one?
The InChIKey is BILADHGRJWTULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9O6P/c1-4-6-5(2-11-7(6)8)3-12-14(9,10)13-4/h5H,2-3H2,1H3,(H,9,10).
What are the key properties of 3-hydroxy-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one?
3-hydroxy-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one has a molecular weight of 220.12 g/mol, XLogP of 0.58, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one is sourced from PubChem (CID 147089078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).