5-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) (3S,4R)-3-hydroxy-2-methylidene-4-(2-methylpropyl)pentanedioate

C17H24F6O5 — CID 101397562

IUPAC5-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) (3S,4R)-3-hydroxy-2-methylidene-4-(2-methylpropyl)pentanedioate
SMILESC=C(C(=O)OC(C(F)(F)F)C(F)(F)F)[C@@H](O)[C@@H](CC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H24F6O5/c1-8(2)7-10(13(26)28-15(4,5)6)11(24)9(3)12(25)27-14(16(18,19)20)17(21,22)23/h8,10-11,14,24H,3,7H2,1-2,4-6H3/t10-,11-/m1/s1
InChIKeyCZCQBYDCHIINFX-GHMZBOCLSA-N
MW422.36 g/mol
LogP3.94
Rot. Bonds7

About 5-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) (3S,4R)-3-hydroxy-2-methylidene-4-(2-methylpropyl)pentanedioate

5-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) (3S,4R)-3-hydroxy-2-methylidene-4-(2-methylpropyl)pentanedioate (PubChem CID 101397562) has the molecular formula C17H24F6O5 and a molecular weight of 422.36 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) (3S,4R)-3-hydroxy-2-methylidene-4-(2-methylpropyl)pentanedioate.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) (3S,4R)-3-hydroxy-2-methylidene-4-(2-methylpropyl)pentanedioate
PubChem CID101397562
Molecular FormulaC17H24F6O5
Molecular Weight422.36 g/mol
Exact Mass422.15
IUPAC Name5-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) (3S,4R)-3-hydroxy-2-methylidene-4-(2-methylpropyl)pentanedioate
SMILESC=C(C(=O)OC(C(F)(F)F)C(F)(F)F)[C@@H](O)[C@@H](CC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H24F6O5/c1-8(2)7-10(13(26)28-15(4,5)6)11(24)9(3)12(25)27-14(16(18,19)20)17(21,22)23/h8,10-11,14,24H,3,7H2,1-2,4-6H3/t10-,11-/m1/s1
InChIKeyCZCQBYDCHIINFX-GHMZBOCLSA-N
XLogP3.94
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) (3S,4R)-3-hydroxy-2-methylidene-4-(2-methylpropyl)pentanedioate with MolForge

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Related Compounds

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CID 178152991
(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid
CID 20658002
3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-[(4-methyl-2-propan-2-ylpentanoyl)oxymethyl] propanedioate
CID 135249020
tert-butyl (2S)-2-[(1S)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1-hydroxyprop-2-enyl]pyrrolidine-1-carboxylate
CID 12003463
tert-butyl 2-isocyano-4-methylpentanoate
CID 75168707
1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 4-O-propan-2-yl 2-methylidenebutanedioate
CID 139842361
tert-butyl 2-fluoropropanoate
CID 91554233
tert-butyl (2S,3S)-2,3-dihydroxybutanoate
CID 24741378
1,1,1,3,3,3-hexafluoropropan-2-yl (3S,4S,5S)-3-hydroxy-4-methyl-2-methylidene-5-phenyl-5-triethylsilyloxypentanoate
CID 132570553
1,1,1,3,3,3-hexafluoropropan-2-yl (3R,4S,5S)-3-hydroxy-4-methyl-2-methylidene-5-phenyl-5-triethylsilyloxypentanoate
CID 132570554
1,1,1,3,3,3-hexafluoropropan-2-yl 2-iodoprop-2-enoate
CID 155054400

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) (3S,4R)-3-hydroxy-2-methylidene-4-(2-methylpropyl)pentanedioate?
The IUPAC name of 5-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) (3S,4R)-3-hydroxy-2-methylidene-4-(2-methylpropyl)pentanedioate (CID 101397562) is 5-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) (3S,4R)-3-hydroxy-2-methylidene-4-(2-methylpropyl)pentanedioate.
What is the SMILES notation for 5-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) (3S,4R)-3-hydroxy-2-methylidene-4-(2-methylpropyl)pentanedioate?
The canonical SMILES for 5-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) (3S,4R)-3-hydroxy-2-methylidene-4-(2-methylpropyl)pentanedioate is C=C(C(=O)OC(C(F)(F)F)C(F)(F)F)[C@@H](O)[C@@H](CC(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of 5-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) (3S,4R)-3-hydroxy-2-methylidene-4-(2-methylpropyl)pentanedioate?
The InChIKey is CZCQBYDCHIINFX-GHMZBOCLSA-N. The full InChI is InChI=1S/C17H24F6O5/c1-8(2)7-10(13(26)28-15(4,5)6)11(24)9(3)12(25)27-14(16(18,19)20)17(21,22)23/h8,10-11,14,24H,3,7H2,1-2,4-6H3/t10-,11-/m1/s1.
What are the key properties of 5-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) (3S,4R)-3-hydroxy-2-methylidene-4-(2-methylpropyl)pentanedioate?
5-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) (3S,4R)-3-hydroxy-2-methylidene-4-(2-methylpropyl)pentanedioate has a molecular weight of 422.36 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) (3S,4R)-3-hydroxy-2-methylidene-4-(2-methylpropyl)pentanedioate is sourced from PubChem (CID 101397562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).