3,4,4,5,5,6,6,6-octafluoro-1-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]hexan-2-one

C39H36F8O6 — CID 134933073

IUPAC3,4,4,5,5,6,6,6-octafluoro-1-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]hexan-2-one
SMILESO=C(C[C@@H]1O[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)C(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C39H36F8O6/c40-35(37(41,42)38(43,44)39(45,46)47)30(48)21-31-32(49-22-26-13-5-1-6-14-26)33(50-23-27-15-7-2-8-16-27)34(51-24-28-17-9-3-10-18-28)36(53-31)52-25-29-19-11-4-12-20-29/h1-20,31-36H,21-25H2/t31-,32-,33+,34-,35?,36-/m0/s1
InChIKeyAIDKDSNSEGENBF-HHSFPHPRSA-N
MW752.70 g/mol
LogP8.81
Rot. Bonds17

About 3,4,4,5,5,6,6,6-octafluoro-1-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]hexan-2-one

3,4,4,5,5,6,6,6-octafluoro-1-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]hexan-2-one (PubChem CID 134933073) has the molecular formula C39H36F8O6 and a molecular weight of 752.70 g/mol. Its IUPAC name is 3,4,4,5,5,6,6,6-octafluoro-1-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]hexan-2-one.

Molecular Properties

Compound Name3,4,4,5,5,6,6,6-octafluoro-1-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]hexan-2-one
PubChem CID134933073
Molecular FormulaC39H36F8O6
Molecular Weight752.70 g/mol
Exact Mass752.24
IUPAC Name3,4,4,5,5,6,6,6-octafluoro-1-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]hexan-2-one
SMILESO=C(C[C@@H]1O[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)C(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C39H36F8O6/c40-35(37(41,42)38(43,44)39(45,46)47)30(48)21-31-32(49-22-26-13-5-1-6-14-26)33(50-23-27-15-7-2-8-16-27)34(51-24-28-17-9-3-10-18-28)36(53-31)52-25-29-19-11-4-12-20-29/h1-20,31-36H,21-25H2/t31-,32-,33+,34-,35?,36-/m0/s1
InChIKeyAIDKDSNSEGENBF-HHSFPHPRSA-N
XLogP8.81
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.70
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,4,4,5,5,6,6,6-octafluoro-1-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]hexan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4,4,5,5,6,6,6-octafluoro-1-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]hexan-2-one?
The IUPAC name of 3,4,4,5,5,6,6,6-octafluoro-1-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]hexan-2-one (CID 134933073) is 3,4,4,5,5,6,6,6-octafluoro-1-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]hexan-2-one.
What is the SMILES notation for 3,4,4,5,5,6,6,6-octafluoro-1-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]hexan-2-one?
The canonical SMILES for 3,4,4,5,5,6,6,6-octafluoro-1-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]hexan-2-one is O=C(C[C@@H]1O[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)C(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,4,4,5,5,6,6,6-octafluoro-1-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]hexan-2-one?
The InChIKey is AIDKDSNSEGENBF-HHSFPHPRSA-N. The full InChI is InChI=1S/C39H36F8O6/c40-35(37(41,42)38(43,44)39(45,46)47)30(48)21-31-32(49-22-26-13-5-1-6-14-26)33(50-23-27-15-7-2-8-16-27)34(51-24-28-17-9-3-10-18-28)36(53-31)52-25-29-19-11-4-12-20-29/h1-20,31-36H,21-25H2/t31-,32-,33+,34-,35?,36-/m0/s1.
What are the key properties of 3,4,4,5,5,6,6,6-octafluoro-1-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]hexan-2-one?
3,4,4,5,5,6,6,6-octafluoro-1-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]hexan-2-one has a molecular weight of 752.70 g/mol, XLogP of 8.81, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4,5,5,6,6,6-octafluoro-1-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]hexan-2-one is sourced from PubChem (CID 134933073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).