(3R,4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-3-fluorooxolane-2,2-diol

C37H44ClFO5Si2 — CID 141473245

IUPAC(3R,4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-3-fluorooxolane-2,2-diol
SMILESCC(C)(C)[Si](OC[C@H]1OC(O)(O)[C@](F)(Cl)[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H44ClFO5Si2/c1-34(2,3)45(28-19-11-7-12-20-28,29-21-13-8-14-22-29)42-27-32-33(36(38,39)37(40,41)43-32)44-46(35(4,5)6,30-23-15-9-16-24-30)31-25-17-10-18-26-31/h7-26,32-33,40-41H,27H2,1-6H3/t32-,33-,36+/m1/s1
InChIKeySXLCLKFXKOAMQP-CQXVEOKZSA-N
MW679.38 g/mol
LogP5.45
Rot. Bonds9

About (3R,4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-3-fluorooxolane-2,2-diol

(3R,4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-3-fluorooxolane-2,2-diol (PubChem CID 141473245) has the molecular formula C37H44ClFO5Si2 and a molecular weight of 679.38 g/mol. Its IUPAC name is (3R,4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-3-fluorooxolane-2,2-diol.

Molecular Properties

Compound Name(3R,4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-3-fluorooxolane-2,2-diol
PubChem CID141473245
Molecular FormulaC37H44ClFO5Si2
Molecular Weight679.38 g/mol
Exact Mass678.24
IUPAC Name(3R,4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-3-fluorooxolane-2,2-diol
SMILESCC(C)(C)[Si](OC[C@H]1OC(O)(O)[C@](F)(Cl)[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H44ClFO5Si2/c1-34(2,3)45(28-19-11-7-12-20-28,29-21-13-8-14-22-29)42-27-32-33(36(38,39)37(40,41)43-32)44-46(35(4,5)6,30-23-15-9-16-24-30)31-25-17-10-18-26-31/h7-26,32-33,40-41H,27H2,1-6H3/t32-,33-,36+/m1/s1
InChIKeySXLCLKFXKOAMQP-CQXVEOKZSA-N
XLogP5.45
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.38
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 (3R,4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-3-fluorooxolane-2,2-diol?
The IUPAC name of (3R,4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-3-fluorooxolane-2,2-diol (CID 141473245) is (3R,4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-3-fluorooxolane-2,2-diol.
What is the SMILES notation for (3R,4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-3-fluorooxolane-2,2-diol?
The canonical SMILES for (3R,4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-3-fluorooxolane-2,2-diol is CC(C)(C)[Si](OC[C@H]1OC(O)(O)[C@](F)(Cl)[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3R,4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-3-fluorooxolane-2,2-diol?
The InChIKey is SXLCLKFXKOAMQP-CQXVEOKZSA-N. The full InChI is InChI=1S/C37H44ClFO5Si2/c1-34(2,3)45(28-19-11-7-12-20-28,29-21-13-8-14-22-29)42-27-32-33(36(38,39)37(40,41)43-32)44-46(35(4,5)6,30-23-15-9-16-24-30)31-25-17-10-18-26-31/h7-26,32-33,40-41H,27H2,1-6H3/t32-,33-,36+/m1/s1.
What are the key properties of (3R,4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-3-fluorooxolane-2,2-diol?
(3R,4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-3-fluorooxolane-2,2-diol has a molecular weight of 679.38 g/mol, XLogP of 5.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-3-fluorooxolane-2,2-diol is sourced from PubChem (CID 141473245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).