5,5-dimethyl-2-(7-oxoniabicyclo[4.1.0]heptan-3-ylmethoxy)-1,3,2λ5-dioxaphosphinane 2-oxide

C12H22O5P+ — CID 163765168

IUPAC5,5-dimethyl-2-(7-oxoniabicyclo[4.1.0]heptan-3-ylmethoxy)-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESCC1(C)COP(=O)(OCC2CCC3[OH+]C3C2)OC1
InChIInChI=1S/C12H21O5P/c1-12(2)7-15-18(13,16-8-12)14-6-9-3-4-10-11(5-9)17-10/h9-11H,3-8H2,1-2H3/p+1
InChIKeyMBQFQATYTKZNRX-UHFFFAOYSA-O
MW277.28 g/mol
LogP2.26
Rot. Bonds3

About 5,5-dimethyl-2-(7-oxoniabicyclo[4.1.0]heptan-3-ylmethoxy)-1,3,2λ5-dioxaphosphinane 2-oxide

5,5-dimethyl-2-(7-oxoniabicyclo[4.1.0]heptan-3-ylmethoxy)-1,3,2λ5-dioxaphosphinane 2-oxide (PubChem CID 163765168) has the molecular formula C12H22O5P+ and a molecular weight of 277.28 g/mol. Its IUPAC name is 5,5-dimethyl-2-(7-oxoniabicyclo[4.1.0]heptan-3-ylmethoxy)-1,3,2λ5-dioxaphosphinane 2-oxide.

Molecular Properties

Compound Name5,5-dimethyl-2-(7-oxoniabicyclo[4.1.0]heptan-3-ylmethoxy)-1,3,2λ5-dioxaphosphinane 2-oxide
PubChem CID163765168
Molecular FormulaC12H22O5P+
Molecular Weight277.28 g/mol
Exact Mass277.12
IUPAC Name5,5-dimethyl-2-(7-oxoniabicyclo[4.1.0]heptan-3-ylmethoxy)-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESCC1(C)COP(=O)(OCC2CCC3[OH+]C3C2)OC1
InChIInChI=1S/C12H21O5P/c1-12(2)7-15-18(13,16-8-12)14-6-9-3-4-10-11(5-9)17-10/h9-11H,3-8H2,1-2H3/p+1
InChIKeyMBQFQATYTKZNRX-UHFFFAOYSA-O
XLogP2.26
TPSA57.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 5,5-dimethyl-2-(7-oxoniabicyclo[4.1.0]heptan-3-ylmethoxy)-1,3,2λ5-dioxaphosphinane 2-oxide with MolForge

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Launch Full Analysis

Related Compounds

(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methanol
CID 18981617
1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-N,N-bis[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]methanamine
CID 102064719
4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]oxathiolane 2,2-dioxide
CID 172548148
2-[cyclohexyl-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]methyl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide
CID 140535406
2-tert-butyl-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide
CID 23261978
5,5-dimethyl-2-(methylsulfanylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide
CID 23415598
2-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]butan-1-ol
CID 54307418
2-[[4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]piperazin-1-yl]methyl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide
CID 164745931
N-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)formamide
CID 71372379
N-butyl-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-amine
CID 10489160
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-hydroxyacetate
CID 59330504
3-O-[[(1S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] 1-O-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] propanedioate
CID 89141397

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-(7-oxoniabicyclo[4.1.0]heptan-3-ylmethoxy)-1,3,2λ5-dioxaphosphinane 2-oxide?
The IUPAC name of 5,5-dimethyl-2-(7-oxoniabicyclo[4.1.0]heptan-3-ylmethoxy)-1,3,2λ5-dioxaphosphinane 2-oxide (CID 163765168) is 5,5-dimethyl-2-(7-oxoniabicyclo[4.1.0]heptan-3-ylmethoxy)-1,3,2λ5-dioxaphosphinane 2-oxide.
What is the SMILES notation for 5,5-dimethyl-2-(7-oxoniabicyclo[4.1.0]heptan-3-ylmethoxy)-1,3,2λ5-dioxaphosphinane 2-oxide?
The canonical SMILES for 5,5-dimethyl-2-(7-oxoniabicyclo[4.1.0]heptan-3-ylmethoxy)-1,3,2λ5-dioxaphosphinane 2-oxide is CC1(C)COP(=O)(OCC2CCC3[OH+]C3C2)OC1.
What is the InChIKey of 5,5-dimethyl-2-(7-oxoniabicyclo[4.1.0]heptan-3-ylmethoxy)-1,3,2λ5-dioxaphosphinane 2-oxide?
The InChIKey is MBQFQATYTKZNRX-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H21O5P/c1-12(2)7-15-18(13,16-8-12)14-6-9-3-4-10-11(5-9)17-10/h9-11H,3-8H2,1-2H3/p+1.
What are the key properties of 5,5-dimethyl-2-(7-oxoniabicyclo[4.1.0]heptan-3-ylmethoxy)-1,3,2λ5-dioxaphosphinane 2-oxide?
5,5-dimethyl-2-(7-oxoniabicyclo[4.1.0]heptan-3-ylmethoxy)-1,3,2λ5-dioxaphosphinane 2-oxide has a molecular weight of 277.28 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(7-oxoniabicyclo[4.1.0]heptan-3-ylmethoxy)-1,3,2λ5-dioxaphosphinane 2-oxide is sourced from PubChem (CID 163765168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).