[(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-4,5-dihydroxyoxan-3-yl] benzoate

C39H37F17O6SSi — CID 102279678

IUPAC[(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-4,5-dihydroxyoxan-3-yl] benzoate
SMILESCC(C)(C)[Si](OC[C@H]1O[C@@H](SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H](OC(=O)c2ccccc2)[C@@H](O)[C@H]1O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H37F17O6SSi/c1-31(2,3)64(23-15-9-5-10-16-23,24-17-11-6-12-18-24)60-21-25-26(57)27(58)28(62-29(59)22-13-7-4-8-14-22)30(61-25)63-20-19-32(40,41)33(42,43)34(44,45)35(46,47)36(48,49)37(50,51)38(52,53)39(54,55)56/h4-18,25-28,30,57-58H,19-21H2,1-3H3/t25-,26+,27+,28-,30+/m1/s1
InChIKeyQPNQSWLTYOOTPV-AHHNXVMKSA-N
MW984.84 g/mol
LogP9.37
Rot. Bonds17

About [(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-4,5-dihydroxyoxan-3-yl] benzoate

[(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-4,5-dihydroxyoxan-3-yl] benzoate (PubChem CID 102279678) has the molecular formula C39H37F17O6SSi and a molecular weight of 984.84 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-4,5-dihydroxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-4,5-dihydroxyoxan-3-yl] benzoate
PubChem CID102279678
Molecular FormulaC39H37F17O6SSi
Molecular Weight984.84 g/mol
Exact Mass984.18
IUPAC Name[(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-4,5-dihydroxyoxan-3-yl] benzoate
SMILESCC(C)(C)[Si](OC[C@H]1O[C@@H](SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H](OC(=O)c2ccccc2)[C@@H](O)[C@H]1O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H37F17O6SSi/c1-31(2,3)64(23-15-9-5-10-16-23,24-17-11-6-12-18-24)60-21-25-26(57)27(58)28(62-29(59)22-13-7-4-8-14-22)30(61-25)63-20-19-32(40,41)33(42,43)34(44,45)35(46,47)36(48,49)37(50,51)38(52,53)39(54,55)56/h4-18,25-28,30,57-58H,19-21H2,1-3H3/t25-,26+,27+,28-,30+/m1/s1
InChIKeyQPNQSWLTYOOTPV-AHHNXVMKSA-N
XLogP9.37
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.84
LogP ≤ 59.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-4,5-dihydroxyoxan-3-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-4,5-dihydroxyoxan-3-yl] benzoate?
The IUPAC name of [(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-4,5-dihydroxyoxan-3-yl] benzoate (CID 102279678) is [(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-4,5-dihydroxyoxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-4,5-dihydroxyoxan-3-yl] benzoate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-4,5-dihydroxyoxan-3-yl] benzoate is CC(C)(C)[Si](OC[C@H]1O[C@@H](SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H](OC(=O)c2ccccc2)[C@@H](O)[C@H]1O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-4,5-dihydroxyoxan-3-yl] benzoate?
The InChIKey is QPNQSWLTYOOTPV-AHHNXVMKSA-N. The full InChI is InChI=1S/C39H37F17O6SSi/c1-31(2,3)64(23-15-9-5-10-16-23,24-17-11-6-12-18-24)60-21-25-26(57)27(58)28(62-29(59)22-13-7-4-8-14-22)30(61-25)63-20-19-32(40,41)33(42,43)34(44,45)35(46,47)36(48,49)37(50,51)38(52,53)39(54,55)56/h4-18,25-28,30,57-58H,19-21H2,1-3H3/t25-,26+,27+,28-,30+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-4,5-dihydroxyoxan-3-yl] benzoate?
[(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-4,5-dihydroxyoxan-3-yl] benzoate has a molecular weight of 984.84 g/mol, XLogP of 9.37, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-4,5-dihydroxyoxan-3-yl] benzoate is sourced from PubChem (CID 102279678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).