4-O-tert-butyl 1-O-[(2S,3R)-3-(2,4-difluorophenoxy)hex-5-en-2-yl] (2R)-2-methylbutanedioate

C21H28F2O5 — CID 159579157

IUPAC4-O-tert-butyl 1-O-[(2S,3R)-3-(2,4-difluorophenoxy)hex-5-en-2-yl] (2R)-2-methylbutanedioate
SMILESC=CC[C@@H](Oc1ccc(F)cc1F)[C@H](C)OC(=O)[C@H](C)CC(=O)OC(C)(C)C
InChIInChI=1S/C21H28F2O5/c1-7-8-17(27-18-10-9-15(22)12-16(18)23)14(3)26-20(25)13(2)11-19(24)28-21(4,5)6/h7,9-10,12-14,17H,1,8,11H2,2-6H3/t13-,14+,17-/m1/s1
InChIKeyMIUFQFGXPWMWMY-JKIFEVAISA-N
MW398.45 g/mol
LogP4.59
Rot. Bonds9

About 4-O-tert-butyl 1-O-[(2S,3R)-3-(2,4-difluorophenoxy)hex-5-en-2-yl] (2R)-2-methylbutanedioate

4-O-tert-butyl 1-O-[(2S,3R)-3-(2,4-difluorophenoxy)hex-5-en-2-yl] (2R)-2-methylbutanedioate (PubChem CID 159579157) has the molecular formula C21H28F2O5 and a molecular weight of 398.45 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[(2S,3R)-3-(2,4-difluorophenoxy)hex-5-en-2-yl] (2R)-2-methylbutanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-[(2S,3R)-3-(2,4-difluorophenoxy)hex-5-en-2-yl] (2R)-2-methylbutanedioate
PubChem CID159579157
Molecular FormulaC21H28F2O5
Molecular Weight398.45 g/mol
Exact Mass398.19
IUPAC Name4-O-tert-butyl 1-O-[(2S,3R)-3-(2,4-difluorophenoxy)hex-5-en-2-yl] (2R)-2-methylbutanedioate
SMILESC=CC[C@@H](Oc1ccc(F)cc1F)[C@H](C)OC(=O)[C@H](C)CC(=O)OC(C)(C)C
InChIInChI=1S/C21H28F2O5/c1-7-8-17(27-18-10-9-15(22)12-16(18)23)14(3)26-20(25)13(2)11-19(24)28-21(4,5)6/h7,9-10,12-14,17H,1,8,11H2,2-6H3/t13-,14+,17-/m1/s1
InChIKeyMIUFQFGXPWMWMY-JKIFEVAISA-N
XLogP4.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-[(2S,3R)-3-(2,4-difluorophenoxy)hex-5-en-2-yl] (2R)-2-methylbutanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-[(2S,3R)-3-(2,4-difluorophenoxy)hex-5-en-2-yl] (2R)-2-methylbutanedioate (CID 159579157) is 4-O-tert-butyl 1-O-[(2S,3R)-3-(2,4-difluorophenoxy)hex-5-en-2-yl] (2R)-2-methylbutanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-[(2S,3R)-3-(2,4-difluorophenoxy)hex-5-en-2-yl] (2R)-2-methylbutanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-[(2S,3R)-3-(2,4-difluorophenoxy)hex-5-en-2-yl] (2R)-2-methylbutanedioate is C=CC[C@@H](Oc1ccc(F)cc1F)[C@H](C)OC(=O)[C@H](C)CC(=O)OC(C)(C)C.
What is the InChIKey of 4-O-tert-butyl 1-O-[(2S,3R)-3-(2,4-difluorophenoxy)hex-5-en-2-yl] (2R)-2-methylbutanedioate?
The InChIKey is MIUFQFGXPWMWMY-JKIFEVAISA-N. The full InChI is InChI=1S/C21H28F2O5/c1-7-8-17(27-18-10-9-15(22)12-16(18)23)14(3)26-20(25)13(2)11-19(24)28-21(4,5)6/h7,9-10,12-14,17H,1,8,11H2,2-6H3/t13-,14+,17-/m1/s1.
What are the key properties of 4-O-tert-butyl 1-O-[(2S,3R)-3-(2,4-difluorophenoxy)hex-5-en-2-yl] (2R)-2-methylbutanedioate?
4-O-tert-butyl 1-O-[(2S,3R)-3-(2,4-difluorophenoxy)hex-5-en-2-yl] (2R)-2-methylbutanedioate has a molecular weight of 398.45 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-[(2S,3R)-3-(2,4-difluorophenoxy)hex-5-en-2-yl] (2R)-2-methylbutanedioate is sourced from PubChem (CID 159579157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).