4-O-spiro[3.3]heptan-2-yl 1-O-(3,3,3-trifluoro-2,2-dihydroxypropyl) 2-methylidenebutanedioate

C15H19F3O6 — CID 155255402

IUPAC4-O-spiro[3.3]heptan-2-yl 1-O-(3,3,3-trifluoro-2,2-dihydroxypropyl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC1CC2(CCC2)C1)C(=O)OCC(O)(O)C(F)(F)F
InChIInChI=1S/C15H19F3O6/c1-9(12(20)23-8-14(21,22)15(16,17)18)5-11(19)24-10-6-13(7-10)3-2-4-13/h10,21-22H,1-8H2
InChIKeyYAPGXSRTRYQBLC-UHFFFAOYSA-N
MW352.31 g/mol
LogP1.60
Rot. Bonds6

About 4-O-spiro[3.3]heptan-2-yl 1-O-(3,3,3-trifluoro-2,2-dihydroxypropyl) 2-methylidenebutanedioate

4-O-spiro[3.3]heptan-2-yl 1-O-(3,3,3-trifluoro-2,2-dihydroxypropyl) 2-methylidenebutanedioate (PubChem CID 155255402) has the molecular formula C15H19F3O6 and a molecular weight of 352.31 g/mol. Its IUPAC name is 4-O-spiro[3.3]heptan-2-yl 1-O-(3,3,3-trifluoro-2,2-dihydroxypropyl) 2-methylidenebutanedioate.

Molecular Properties

Compound Name4-O-spiro[3.3]heptan-2-yl 1-O-(3,3,3-trifluoro-2,2-dihydroxypropyl) 2-methylidenebutanedioate
PubChem CID155255402
Molecular FormulaC15H19F3O6
Molecular Weight352.31 g/mol
Exact Mass352.11
IUPAC Name4-O-spiro[3.3]heptan-2-yl 1-O-(3,3,3-trifluoro-2,2-dihydroxypropyl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC1CC2(CCC2)C1)C(=O)OCC(O)(O)C(F)(F)F
InChIInChI=1S/C15H19F3O6/c1-9(12(20)23-8-14(21,22)15(16,17)18)5-11(19)24-10-6-13(7-10)3-2-4-13/h10,21-22H,1-8H2
InChIKeyYAPGXSRTRYQBLC-UHFFFAOYSA-N
XLogP1.60
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-spiro[3.3]heptan-2-yl 1-O-(3,3,3-trifluoro-2,2-dihydroxypropyl) 2-methylidenebutanedioate?
The IUPAC name of 4-O-spiro[3.3]heptan-2-yl 1-O-(3,3,3-trifluoro-2,2-dihydroxypropyl) 2-methylidenebutanedioate (CID 155255402) is 4-O-spiro[3.3]heptan-2-yl 1-O-(3,3,3-trifluoro-2,2-dihydroxypropyl) 2-methylidenebutanedioate.
What is the SMILES notation for 4-O-spiro[3.3]heptan-2-yl 1-O-(3,3,3-trifluoro-2,2-dihydroxypropyl) 2-methylidenebutanedioate?
The canonical SMILES for 4-O-spiro[3.3]heptan-2-yl 1-O-(3,3,3-trifluoro-2,2-dihydroxypropyl) 2-methylidenebutanedioate is C=C(CC(=O)OC1CC2(CCC2)C1)C(=O)OCC(O)(O)C(F)(F)F.
What is the InChIKey of 4-O-spiro[3.3]heptan-2-yl 1-O-(3,3,3-trifluoro-2,2-dihydroxypropyl) 2-methylidenebutanedioate?
The InChIKey is YAPGXSRTRYQBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3O6/c1-9(12(20)23-8-14(21,22)15(16,17)18)5-11(19)24-10-6-13(7-10)3-2-4-13/h10,21-22H,1-8H2.
What are the key properties of 4-O-spiro[3.3]heptan-2-yl 1-O-(3,3,3-trifluoro-2,2-dihydroxypropyl) 2-methylidenebutanedioate?
4-O-spiro[3.3]heptan-2-yl 1-O-(3,3,3-trifluoro-2,2-dihydroxypropyl) 2-methylidenebutanedioate has a molecular weight of 352.31 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-spiro[3.3]heptan-2-yl 1-O-(3,3,3-trifluoro-2,2-dihydroxypropyl) 2-methylidenebutanedioate is sourced from PubChem (CID 155255402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).