(3S,4R,5R)-3-bromo-3-fluoro-4-tri(propan-2-yl)silyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one

C23H46BrFO4Si2 — CID 140897881

IUPAC(3S,4R,5R)-3-bromo-3-fluoro-4-tri(propan-2-yl)silyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one
SMILESCC(C)[Si](OC[C@H]1OC(=O)[C@@](F)(Br)[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C23H46BrFO4Si2/c1-14(2)30(15(3)4,16(5)6)27-13-20-21(23(24,25)22(26)28-20)29-31(17(7)8,18(9)10)19(11)12/h14-21H,13H2,1-12H3/t20-,21-,23-/m1/s1
InChIKeyVYSMWOMDMOOQMY-MQSCRBSSSA-N
MW541.69 g/mol
LogP7.73
Rot. Bonds11

About (3S,4R,5R)-3-bromo-3-fluoro-4-tri(propan-2-yl)silyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one

(3S,4R,5R)-3-bromo-3-fluoro-4-tri(propan-2-yl)silyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one (PubChem CID 140897881) has the molecular formula C23H46BrFO4Si2 and a molecular weight of 541.69 g/mol. Its IUPAC name is (3S,4R,5R)-3-bromo-3-fluoro-4-tri(propan-2-yl)silyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-3-bromo-3-fluoro-4-tri(propan-2-yl)silyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one
PubChem CID140897881
Molecular FormulaC23H46BrFO4Si2
Molecular Weight541.69 g/mol
Exact Mass540.21
IUPAC Name(3S,4R,5R)-3-bromo-3-fluoro-4-tri(propan-2-yl)silyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one
SMILESCC(C)[Si](OC[C@H]1OC(=O)[C@@](F)(Br)[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C23H46BrFO4Si2/c1-14(2)30(15(3)4,16(5)6)27-13-20-21(23(24,25)22(26)28-20)29-31(17(7)8,18(9)10)19(11)12/h14-21H,13H2,1-12H3/t20-,21-,23-/m1/s1
InChIKeyVYSMWOMDMOOQMY-MQSCRBSSSA-N
XLogP7.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.69
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-3-bromo-3-fluoro-4-tri(propan-2-yl)silyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one?
The IUPAC name of (3S,4R,5R)-3-bromo-3-fluoro-4-tri(propan-2-yl)silyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one (CID 140897881) is (3S,4R,5R)-3-bromo-3-fluoro-4-tri(propan-2-yl)silyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one.
What is the SMILES notation for (3S,4R,5R)-3-bromo-3-fluoro-4-tri(propan-2-yl)silyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one?
The canonical SMILES for (3S,4R,5R)-3-bromo-3-fluoro-4-tri(propan-2-yl)silyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one is CC(C)[Si](OC[C@H]1OC(=O)[C@@](F)(Br)[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (3S,4R,5R)-3-bromo-3-fluoro-4-tri(propan-2-yl)silyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one?
The InChIKey is VYSMWOMDMOOQMY-MQSCRBSSSA-N. The full InChI is InChI=1S/C23H46BrFO4Si2/c1-14(2)30(15(3)4,16(5)6)27-13-20-21(23(24,25)22(26)28-20)29-31(17(7)8,18(9)10)19(11)12/h14-21H,13H2,1-12H3/t20-,21-,23-/m1/s1.
What are the key properties of (3S,4R,5R)-3-bromo-3-fluoro-4-tri(propan-2-yl)silyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one?
(3S,4R,5R)-3-bromo-3-fluoro-4-tri(propan-2-yl)silyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one has a molecular weight of 541.69 g/mol, XLogP of 7.73, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-3-bromo-3-fluoro-4-tri(propan-2-yl)silyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one is sourced from PubChem (CID 140897881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).