3-methyl-4-[3-methyl-6-(3,3,3-trifluoro-2-methyl-2-phosphanyloxypropyl)-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione

C17H24F3O4P — CID 22887509

IUPAC3-methyl-4-[3-methyl-6-(3,3,3-trifluoro-2-methyl-2-phosphanyloxypropyl)-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione
SMILESCC1C(=O)OC(=O)C1C1C(C)C2CC(CC(C)(OP)C(F)(F)F)C1C2
InChIInChI=1S/C17H24F3O4P/c1-7-9-4-10(6-16(3,24-25)17(18,19)20)11(5-9)12(7)13-8(2)14(21)23-15(13)22/h7-13H,4-6,25H2,1-3H3
InChIKeyQXFIHBABYCUDEM-UHFFFAOYSA-N
MW380.34 g/mol
LogP3.75
Rot. Bonds4

About 3-methyl-4-[3-methyl-6-(3,3,3-trifluoro-2-methyl-2-phosphanyloxypropyl)-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione

3-methyl-4-[3-methyl-6-(3,3,3-trifluoro-2-methyl-2-phosphanyloxypropyl)-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione (PubChem CID 22887509) has the molecular formula C17H24F3O4P and a molecular weight of 380.34 g/mol. Its IUPAC name is 3-methyl-4-[3-methyl-6-(3,3,3-trifluoro-2-methyl-2-phosphanyloxypropyl)-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione.

Molecular Properties

Compound Name3-methyl-4-[3-methyl-6-(3,3,3-trifluoro-2-methyl-2-phosphanyloxypropyl)-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione
PubChem CID22887509
Molecular FormulaC17H24F3O4P
Molecular Weight380.34 g/mol
Exact Mass380.14
IUPAC Name3-methyl-4-[3-methyl-6-(3,3,3-trifluoro-2-methyl-2-phosphanyloxypropyl)-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione
SMILESCC1C(=O)OC(=O)C1C1C(C)C2CC(CC(C)(OP)C(F)(F)F)C1C2
InChIInChI=1S/C17H24F3O4P/c1-7-9-4-10(6-16(3,24-25)17(18,19)20)11(5-9)12(7)13-8(2)14(21)23-15(13)22/h7-13H,4-6,25H2,1-3H3
InChIKeyQXFIHBABYCUDEM-UHFFFAOYSA-N
XLogP3.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.34
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3-methyl-4-[3-methyl-6-(3,3,3-trifluoro-2-methyl-2-phosphanyloxypropyl)-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione with MolForge

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Related Compounds

[1-(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] 2,2,2-trifluoroacetate
CID 20608157
Tert-butyl 6-methyl-5-(1,1,2,2-tetrafluoropropyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 20823633
3-[5-[2-(Ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione
CID 23405453
3-[5-[2-(Ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione
CID 23405454
Methyl 2-methyl-3-[3-methyl-6-(3,3,3-trifluoro-2-methyl-2-phosphanyloxypropyl)-2-bicyclo[2.2.1]heptanyl]propanoate
CID 23534661
3-Methyl-4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione
CID 23542951
(3,3,4,4,5,5,6,6-Octafluoro-2-methylhexan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57940033
(3,3,4,4,6,6-Hexafluoro-2-methylhexan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 58881392
(4,4,5,5,7,7-Hexafluoro-2-methylheptan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 58881490
Methyl 2-[[3-methyl-6-(3,3,3-trifluoro-2-methyl-2-phosphanyloxypropyl)-2-bicyclo[2.2.1]heptanyl]methyl]butanoate
CID 59088354
2,2,2-Trifluoroethyl 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate
CID 59776137
Tert-butyl 3-[5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 89667508

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-methyl-6-(3,3,3-trifluoro-2-methyl-2-phosphanyloxypropyl)-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione?
The IUPAC name of 3-methyl-4-[3-methyl-6-(3,3,3-trifluoro-2-methyl-2-phosphanyloxypropyl)-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione (CID 22887509) is 3-methyl-4-[3-methyl-6-(3,3,3-trifluoro-2-methyl-2-phosphanyloxypropyl)-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione.
What is the SMILES notation for 3-methyl-4-[3-methyl-6-(3,3,3-trifluoro-2-methyl-2-phosphanyloxypropyl)-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione?
The canonical SMILES for 3-methyl-4-[3-methyl-6-(3,3,3-trifluoro-2-methyl-2-phosphanyloxypropyl)-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione is CC1C(=O)OC(=O)C1C1C(C)C2CC(CC(C)(OP)C(F)(F)F)C1C2.
What is the InChIKey of 3-methyl-4-[3-methyl-6-(3,3,3-trifluoro-2-methyl-2-phosphanyloxypropyl)-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione?
The InChIKey is QXFIHBABYCUDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3O4P/c1-7-9-4-10(6-16(3,24-25)17(18,19)20)11(5-9)12(7)13-8(2)14(21)23-15(13)22/h7-13H,4-6,25H2,1-3H3.
What are the key properties of 3-methyl-4-[3-methyl-6-(3,3,3-trifluoro-2-methyl-2-phosphanyloxypropyl)-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione?
3-methyl-4-[3-methyl-6-(3,3,3-trifluoro-2-methyl-2-phosphanyloxypropyl)-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione has a molecular weight of 380.34 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-methyl-6-(3,3,3-trifluoro-2-methyl-2-phosphanyloxypropyl)-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione is sourced from PubChem (CID 22887509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).