(3S,4R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-difluoro-3,4,5-trihydroxypentanoic acid

C17H36F2O7Si2 — CID 18647641

IUPAC(3S,4R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-difluoro-3,4,5-trihydroxypentanoic acid
SMILESCC(C)(C)[Si](C)(C)OC(O)[C@@H](O)[C@](O)(O[Si](C)(C)C(C)(C)C)C(F)(F)C(=O)O
InChIInChI=1S/C17H36F2O7Si2/c1-14(2,3)27(7,8)25-12(21)11(20)17(24,16(18,19)13(22)23)26-28(9,10)15(4,5)6/h11-12,20-21,24H,1-10H3,(H,22,23)/t11-,12?,17+/m1/s1
InChIKeyGXIKNHADGMHKMI-AURTYUHDSA-N
MW446.64 g/mol
LogP3.12
Rot. Bonds8

About (3S,4R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-difluoro-3,4,5-trihydroxypentanoic acid

(3S,4R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-difluoro-3,4,5-trihydroxypentanoic acid (PubChem CID 18647641) has the molecular formula C17H36F2O7Si2 and a molecular weight of 446.64 g/mol. Its IUPAC name is (3S,4R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-difluoro-3,4,5-trihydroxypentanoic acid.

Molecular Properties

Compound Name(3S,4R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-difluoro-3,4,5-trihydroxypentanoic acid
PubChem CID18647641
Molecular FormulaC17H36F2O7Si2
Molecular Weight446.64 g/mol
Exact Mass446.20
IUPAC Name(3S,4R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-difluoro-3,4,5-trihydroxypentanoic acid
SMILESCC(C)(C)[Si](C)(C)OC(O)[C@@H](O)[C@](O)(O[Si](C)(C)C(C)(C)C)C(F)(F)C(=O)O
InChIInChI=1S/C17H36F2O7Si2/c1-14(2,3)27(7,8)25-12(21)11(20)17(24,16(18,19)13(22)23)26-28(9,10)15(4,5)6/h11-12,20-21,24H,1-10H3,(H,22,23)/t11-,12?,17+/m1/s1
InChIKeyGXIKNHADGMHKMI-AURTYUHDSA-N
XLogP3.12
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-difluoro-3,4,5-trihydroxypentanoic acid?
The IUPAC name of (3S,4R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-difluoro-3,4,5-trihydroxypentanoic acid (CID 18647641) is (3S,4R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-difluoro-3,4,5-trihydroxypentanoic acid.
What is the SMILES notation for (3S,4R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-difluoro-3,4,5-trihydroxypentanoic acid?
The canonical SMILES for (3S,4R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-difluoro-3,4,5-trihydroxypentanoic acid is CC(C)(C)[Si](C)(C)OC(O)[C@@H](O)[C@](O)(O[Si](C)(C)C(C)(C)C)C(F)(F)C(=O)O.
What is the InChIKey of (3S,4R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-difluoro-3,4,5-trihydroxypentanoic acid?
The InChIKey is GXIKNHADGMHKMI-AURTYUHDSA-N. The full InChI is InChI=1S/C17H36F2O7Si2/c1-14(2,3)27(7,8)25-12(21)11(20)17(24,16(18,19)13(22)23)26-28(9,10)15(4,5)6/h11-12,20-21,24H,1-10H3,(H,22,23)/t11-,12?,17+/m1/s1.
What are the key properties of (3S,4R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-difluoro-3,4,5-trihydroxypentanoic acid?
(3S,4R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-difluoro-3,4,5-trihydroxypentanoic acid has a molecular weight of 446.64 g/mol, XLogP of 3.12, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-difluoro-3,4,5-trihydroxypentanoic acid is sourced from PubChem (CID 18647641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).