3-bromooxolan-2-one;3-diethoxyphosphoryloxolan-2-one;methane;triethyl phosphite

C19H39BrO10P2 — CID 167689813

IUPAC3-bromooxolan-2-one;3-diethoxyphosphoryloxolan-2-one;methane;triethyl phosphite
SMILESC.CCOP(=O)(OCC)C1CCOC1=O.CCOP(OCC)OCC.O=C1OCCC1Br
InChIInChI=1S/C8H15O5P.C6H15O3P.C4H5BrO2.CH4/c1-3-12-14(10,13-4-2)7-5-6-11-8(7)9;1-4-7-10(8-5-2)9-6-3;5-3-1-2-7-4(3)6;/h7H,3-6H2,1-2H3;4-6H2,1-3H3;3H,1-2H2;1H4
InChIKeyWTJOATPFAYCZQG-UHFFFAOYSA-N
MW569.36 g/mol
LogP5.22
Rot. Bonds11

About 3-bromooxolan-2-one;3-diethoxyphosphoryloxolan-2-one;methane;triethyl phosphite

3-bromooxolan-2-one;3-diethoxyphosphoryloxolan-2-one;methane;triethyl phosphite (PubChem CID 167689813) has the molecular formula C19H39BrO10P2 and a molecular weight of 569.36 g/mol. Its IUPAC name is 3-bromooxolan-2-one;3-diethoxyphosphoryloxolan-2-one;methane;triethyl phosphite.

Molecular Properties

Compound Name3-bromooxolan-2-one;3-diethoxyphosphoryloxolan-2-one;methane;triethyl phosphite
PubChem CID167689813
Molecular FormulaC19H39BrO10P2
Molecular Weight569.36 g/mol
Exact Mass568.12
IUPAC Name3-bromooxolan-2-one;3-diethoxyphosphoryloxolan-2-one;methane;triethyl phosphite
SMILESC.CCOP(=O)(OCC)C1CCOC1=O.CCOP(OCC)OCC.O=C1OCCC1Br
InChIInChI=1S/C8H15O5P.C6H15O3P.C4H5BrO2.CH4/c1-3-12-14(10,13-4-2)7-5-6-11-8(7)9;1-4-7-10(8-5-2)9-6-3;5-3-1-2-7-4(3)6;/h7H,3-6H2,1-2H3;4-6H2,1-3H3;3H,1-2H2;1H4
InChIKeyWTJOATPFAYCZQG-UHFFFAOYSA-N
XLogP5.22
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.36
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-(2-oxooxolan-3-ylidene)azetidine-1-carboxylate;3-diethoxyphosphoryloxolan-2-one
CID 167641237
3-diethoxyphosphorylpyrrolidin-2-one;oxalyl dichloride
CID 88508163
3-diethoxyphosphoryl-2-oxo-3a,6,7,7a-tetrahydro-3H-1-benzofuran-5-olate
CID 134857179
3-diethoxyphosphoryl-2-oxocyclohexane-1-carbaldehyde
CID 11747405
4-diethoxyphosphoryl-3,4-dihydrochromen-2-one
CID 11150288
(3R)-3-ethylsulfanyloxolan-2-one
CID 124536280
(1S,5S)-1-diethoxyphosphoryl-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 132518276
bromocopper;triethyl phosphite
CID 12653173
CID 134963868
CID 134963868
(2R)-2-diethoxyphosphorylpyrrolidine
CID 10727017
(2E,3R)-2-(1-diethoxyphosphorylpropan-2-ylidene)oxolan-3-ol
CID 166863075
(3S,4S)-3,4-bis(diethoxyphosphoryl)-5,5-dimethyloxolan-2-one
CID 15531256

Frequently Asked Questions

What is the IUPAC name of 3-bromooxolan-2-one;3-diethoxyphosphoryloxolan-2-one;methane;triethyl phosphite?
The IUPAC name of 3-bromooxolan-2-one;3-diethoxyphosphoryloxolan-2-one;methane;triethyl phosphite (CID 167689813) is 3-bromooxolan-2-one;3-diethoxyphosphoryloxolan-2-one;methane;triethyl phosphite.
What is the SMILES notation for 3-bromooxolan-2-one;3-diethoxyphosphoryloxolan-2-one;methane;triethyl phosphite?
The canonical SMILES for 3-bromooxolan-2-one;3-diethoxyphosphoryloxolan-2-one;methane;triethyl phosphite is C.CCOP(=O)(OCC)C1CCOC1=O.CCOP(OCC)OCC.O=C1OCCC1Br.
What is the InChIKey of 3-bromooxolan-2-one;3-diethoxyphosphoryloxolan-2-one;methane;triethyl phosphite?
The InChIKey is WTJOATPFAYCZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15O5P.C6H15O3P.C4H5BrO2.CH4/c1-3-12-14(10,13-4-2)7-5-6-11-8(7)9;1-4-7-10(8-5-2)9-6-3;5-3-1-2-7-4(3)6;/h7H,3-6H2,1-2H3;4-6H2,1-3H3;3H,1-2H2;1H4.
What are the key properties of 3-bromooxolan-2-one;3-diethoxyphosphoryloxolan-2-one;methane;triethyl phosphite?
3-bromooxolan-2-one;3-diethoxyphosphoryloxolan-2-one;methane;triethyl phosphite has a molecular weight of 569.36 g/mol, XLogP of 5.22, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromooxolan-2-one;3-diethoxyphosphoryloxolan-2-one;methane;triethyl phosphite is sourced from PubChem (CID 167689813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).