[2-[(2S,3S,4S,5S)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-fluoroethyl] octadecanoate

C48H67FO8 — CID 175218072

IUPAC[2-[(2S,3S,4S,5S)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-fluoroethyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(F)[C@H]1OC(OC(C)=O)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C48H67FO8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-33-43(51)52-37-42(49)44-45(53-34-39-27-20-17-21-28-39)46(54-35-40-29-22-18-23-30-40)47(48(57-44)56-38(2)50)55-36-41-31-24-19-25-32-41/h17-25,27-32,42,44-48H,3-16,26,33-37H2,1-2H3/t42?,44-,45-,46+,47+,48?/m1/s1
InChIKeySSFARCSWEAHQJQ-MXJGQDMISA-N
MW791.05 g/mol
LogP11.17
Rot. Bonds29

About [2-[(2S,3S,4S,5S)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-fluoroethyl] octadecanoate

[2-[(2S,3S,4S,5S)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-fluoroethyl] octadecanoate (PubChem CID 175218072) has the molecular formula C48H67FO8 and a molecular weight of 791.05 g/mol. Its IUPAC name is [2-[(2S,3S,4S,5S)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-fluoroethyl] octadecanoate.

Molecular Properties

Compound Name[2-[(2S,3S,4S,5S)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-fluoroethyl] octadecanoate
PubChem CID175218072
Molecular FormulaC48H67FO8
Molecular Weight791.05 g/mol
Exact Mass790.48
IUPAC Name[2-[(2S,3S,4S,5S)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-fluoroethyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(F)[C@H]1OC(OC(C)=O)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C48H67FO8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-33-43(51)52-37-42(49)44-45(53-34-39-27-20-17-21-28-39)46(54-35-40-29-22-18-23-30-40)47(48(57-44)56-38(2)50)55-36-41-31-24-19-25-32-41/h17-25,27-32,42,44-48H,3-16,26,33-37H2,1-2H3/t42?,44-,45-,46+,47+,48?/m1/s1
InChIKeySSFARCSWEAHQJQ-MXJGQDMISA-N
XLogP11.17
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.05
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(2S,3S,4S,5S)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-fluoroethyl] octadecanoate?
The IUPAC name of [2-[(2S,3S,4S,5S)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-fluoroethyl] octadecanoate (CID 175218072) is [2-[(2S,3S,4S,5S)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-fluoroethyl] octadecanoate.
What is the SMILES notation for [2-[(2S,3S,4S,5S)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-fluoroethyl] octadecanoate?
The canonical SMILES for [2-[(2S,3S,4S,5S)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-fluoroethyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(F)[C@H]1OC(OC(C)=O)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of [2-[(2S,3S,4S,5S)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-fluoroethyl] octadecanoate?
The InChIKey is SSFARCSWEAHQJQ-MXJGQDMISA-N. The full InChI is InChI=1S/C48H67FO8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-33-43(51)52-37-42(49)44-45(53-34-39-27-20-17-21-28-39)46(54-35-40-29-22-18-23-30-40)47(48(57-44)56-38(2)50)55-36-41-31-24-19-25-32-41/h17-25,27-32,42,44-48H,3-16,26,33-37H2,1-2H3/t42?,44-,45-,46+,47+,48?/m1/s1.
What are the key properties of [2-[(2S,3S,4S,5S)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-fluoroethyl] octadecanoate?
[2-[(2S,3S,4S,5S)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-fluoroethyl] octadecanoate has a molecular weight of 791.05 g/mol, XLogP of 11.17, 29 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S,3S,4S,5S)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-fluoroethyl] octadecanoate is sourced from PubChem (CID 175218072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).