[6-[4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate

C89H81F5O20 — CID 73408998

IUPAC[6-[4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate
SMILESCOC1OC(COC(=O)c2ccccc2)C(OC2OC(COC(=O)c3c(F)c(F)c(F)c(F)c3F)C(OC3OC(COCc4ccccc4)C(OCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C89H81F5O20/c1-99-87-82(112-85(97)64-45-27-10-28-46-64)79(111-84(96)63-43-25-9-26-44-63)76(67(108-87)54-106-83(95)62-41-23-8-24-42-62)114-89-81(105-52-61-39-21-7-22-40-61)78(103-50-59-35-17-5-18-36-59)75(66(110-89)55-107-86(98)68-69(90)71(92)73(94)72(93)70(68)91)113-88-80(104-51-60-37-19-6-20-38-60)77(102-49-58-33-15-4-16-34-58)74(101-48-57-31-13-3-14-32-57)65(109-88)53-100-47-56-29-11-2-12-30-56/h2-46,65-67,74-82,87-89H,47-55H2,1H3
InChIKeyWDKQQLFHKIBFGE-UHFFFAOYSA-N
MW1565.60 g/mol
LogP14.58
Rot. Bonds34

About [6-[4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate

[6-[4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate (PubChem CID 73408998) has the molecular formula C89H81F5O20 and a molecular weight of 1565.60 g/mol. Its IUPAC name is [6-[4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Name[6-[4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate
PubChem CID73408998
Molecular FormulaC89H81F5O20
Molecular Weight1565.60 g/mol
Exact Mass1564.52
IUPAC Name[6-[4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate
SMILESCOC1OC(COC(=O)c2ccccc2)C(OC2OC(COC(=O)c3c(F)c(F)c(F)c(F)c3F)C(OC3OC(COCc4ccccc4)C(OCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C89H81F5O20/c1-99-87-82(112-85(97)64-45-27-10-28-46-64)79(111-84(96)63-43-25-9-26-44-63)76(67(108-87)54-106-83(95)62-41-23-8-24-42-62)114-89-81(105-52-61-39-21-7-22-40-61)78(103-50-59-35-17-5-18-36-59)75(66(110-89)55-107-86(98)68-69(90)71(92)73(94)72(93)70(68)91)113-88-80(104-51-60-37-19-6-20-38-60)77(102-49-58-33-15-4-16-34-58)74(101-48-57-31-13-3-14-32-57)65(109-88)53-100-47-56-29-11-2-12-30-56/h2-46,65-67,74-82,87-89H,47-55H2,1H3
InChIKeyWDKQQLFHKIBFGE-UHFFFAOYSA-N
XLogP14.58
TPSA215.96 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds34
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001565.60
LogP ≤ 514.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of [6-[4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate (CID 73408998) is [6-[4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for [6-[4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for [6-[4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate is COC1OC(COC(=O)c2ccccc2)C(OC2OC(COC(=O)c3c(F)c(F)c(F)c(F)c3F)C(OC3OC(COCc4ccccc4)C(OCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.
What is the InChIKey of [6-[4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is WDKQQLFHKIBFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H81F5O20/c1-99-87-82(112-85(97)64-45-27-10-28-46-64)79(111-84(96)63-43-25-9-26-44-63)76(67(108-87)54-106-83(95)62-41-23-8-24-42-62)114-89-81(105-52-61-39-21-7-22-40-61)78(103-50-59-35-17-5-18-36-59)75(66(110-89)55-107-86(98)68-69(90)71(92)73(94)72(93)70(68)91)113-88-80(104-51-60-37-19-6-20-38-60)77(102-49-58-33-15-4-16-34-58)74(101-48-57-31-13-3-14-32-57)65(109-88)53-100-47-56-29-11-2-12-30-56/h2-46,65-67,74-82,87-89H,47-55H2,1H3.
What are the key properties of [6-[4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate?
[6-[4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 1565.60 g/mol, XLogP of 14.58, 34 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 73408998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).