[(3S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-fluorooxan-2-yl]methyl 2,2-dimethylpropanoate

C26H43FO9 — CID 134971376

IUPAC[(3S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-fluorooxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1O[C@H](F)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C26H43FO9/c1-23(2,3)19(28)32-13-14-15(34-20(29)24(4,5)6)16(35-21(30)25(7,8)9)17(18(27)33-14)36-22(31)26(10,11)12/h14-18H,13H2,1-12H3/t14?,15-,16?,17?,18-/m0/s1
InChIKeyYGQXZOVKBRJLJC-FWIYHKBQSA-N
MW518.62 g/mol
LogP4.14
Rot. Bonds5

About [(3S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-fluorooxan-2-yl]methyl 2,2-dimethylpropanoate

[(3S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-fluorooxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 134971376) has the molecular formula C26H43FO9 and a molecular weight of 518.62 g/mol. Its IUPAC name is [(3S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-fluorooxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-fluorooxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID134971376
Molecular FormulaC26H43FO9
Molecular Weight518.62 g/mol
Exact Mass518.29
IUPAC Name[(3S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-fluorooxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1O[C@H](F)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C26H43FO9/c1-23(2,3)19(28)32-13-14-15(34-20(29)24(4,5)6)16(35-21(30)25(7,8)9)17(18(27)33-14)36-22(31)26(10,11)12/h14-18H,13H2,1-12H3/t14?,15-,16?,17?,18-/m0/s1
InChIKeyYGQXZOVKBRJLJC-FWIYHKBQSA-N
XLogP4.14
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-fluorooxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(3S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-fluorooxan-2-yl]methyl 2,2-dimethylpropanoate (CID 134971376) is [(3S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-fluorooxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(3S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-fluorooxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(3S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-fluorooxan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC1O[C@H](F)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(3S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-fluorooxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is YGQXZOVKBRJLJC-FWIYHKBQSA-N. The full InChI is InChI=1S/C26H43FO9/c1-23(2,3)19(28)32-13-14-15(34-20(29)24(4,5)6)16(35-21(30)25(7,8)9)17(18(27)33-14)36-22(31)26(10,11)12/h14-18H,13H2,1-12H3/t14?,15-,16?,17?,18-/m0/s1.
What are the key properties of [(3S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-fluorooxan-2-yl]methyl 2,2-dimethylpropanoate?
[(3S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-fluorooxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 518.62 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-fluorooxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 134971376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).