4-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]oxetan-2-one

C8H13O5P — CID 20501260

IUPAC4-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]oxetan-2-one
SMILESCC1CCOP(=O)(CC2CC(=O)O2)O1
InChIInChI=1S/C8H13O5P/c1-6-2-3-11-14(10,13-6)5-7-4-8(9)12-7/h6-7H,2-5H2,1H3
InChIKeyOIBOMQHEGMSQKQ-UHFFFAOYSA-N
MW220.16 g/mol
LogP1.32
Rot. Bonds2

About 4-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]oxetan-2-one

4-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]oxetan-2-one (PubChem CID 20501260) has the molecular formula C8H13O5P and a molecular weight of 220.16 g/mol. Its IUPAC name is 4-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]oxetan-2-one.

Molecular Properties

Compound Name4-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]oxetan-2-one
PubChem CID20501260
Molecular FormulaC8H13O5P
Molecular Weight220.16 g/mol
Exact Mass220.05
IUPAC Name4-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]oxetan-2-one
SMILESCC1CCOP(=O)(CC2CC(=O)O2)O1
InChIInChI=1S/C8H13O5P/c1-6-2-3-11-14(10,13-6)5-7-4-8(9)12-7/h6-7H,2-5H2,1H3
InChIKeyOIBOMQHEGMSQKQ-UHFFFAOYSA-N
XLogP1.32
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.16
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]oxetan-2-one with MolForge

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Launch Full Analysis

Related Compounds

2-ethyl-4-methyl-1,3,2λ5-dioxaphosphinane 2-oxide
CID 58422993
(4R)-4-ethyloxetan-2-one
CID 14325240
4,8-diethyl-1,5-dioxocane-2,6-dione
CID 171057524
[(2R,4S)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl] thiohypochlorite
CID 12654512
4-methyloxetan-2-one;oxetan-2-one
CID 22715627
(4R)-4-(aminomethyl)oxetan-2-one
CID 20656326
(4S)-4-(chloromethyl)oxetan-2-one
CID 58067872
(2S,4S)-4-methyl-2-(trifluoromethylsulfanyl)-1,3,2λ5-dioxaphosphinane 2-oxide
CID 23416371
4-hydroxy-8-methyloxocan-2-one
CID 78385790
(4S)-4-methyl-2-oxido-2-sulfanylidene-1,3,2λ5-dioxaphosphinane
CID 23416384
(3aS,4R,6S,6aS)-4-amino-6-methyl-4-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-2-one
CID 163573523
trans-(4S,14S)-4-hydroxy-14-methyl-oxacyclotetradecan-2-one
CID 10377093

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]oxetan-2-one?
The IUPAC name of 4-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]oxetan-2-one (CID 20501260) is 4-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]oxetan-2-one.
What is the SMILES notation for 4-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]oxetan-2-one?
The canonical SMILES for 4-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]oxetan-2-one is CC1CCOP(=O)(CC2CC(=O)O2)O1.
What is the InChIKey of 4-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]oxetan-2-one?
The InChIKey is OIBOMQHEGMSQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13O5P/c1-6-2-3-11-14(10,13-6)5-7-4-8(9)12-7/h6-7H,2-5H2,1H3.
What are the key properties of 4-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]oxetan-2-one?
4-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]oxetan-2-one has a molecular weight of 220.16 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]oxetan-2-one is sourced from PubChem (CID 20501260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).