[(2S,3S,4S,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,5-difluorobenzoate

C34H32F2O7 — CID 118413475

IUPAC[(2S,3S,4S,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,5-difluorobenzoate
SMILESO=C(O[C@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@H]1O)c1cc(F)ccc1F
InChIInChI=1S/C34H32F2O7/c35-26-16-17-28(36)27(18-26)33(37)43-32-31(41-21-25-14-8-3-9-15-25)30(40-20-24-12-6-2-7-13-24)29(42-34(32)38)22-39-19-23-10-4-1-5-11-23/h1-18,29-32,34,38H,19-22H2/t29-,30-,31+,32+,34+/m1/s1
InChIKeyPGMPLYJSUAMKKW-KWXXMMNJSA-N
MW590.62 g/mol
LogP5.59
Rot. Bonds12

About [(2S,3S,4S,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,5-difluorobenzoate

[(2S,3S,4S,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,5-difluorobenzoate (PubChem CID 118413475) has the molecular formula C34H32F2O7 and a molecular weight of 590.62 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,5-difluorobenzoate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,5-difluorobenzoate
PubChem CID118413475
Molecular FormulaC34H32F2O7
Molecular Weight590.62 g/mol
Exact Mass590.21
IUPAC Name[(2S,3S,4S,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,5-difluorobenzoate
SMILESO=C(O[C@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@H]1O)c1cc(F)ccc1F
InChIInChI=1S/C34H32F2O7/c35-26-16-17-28(36)27(18-26)33(37)43-32-31(41-21-25-14-8-3-9-15-25)30(40-20-24-12-6-2-7-13-24)29(42-34(32)38)22-39-19-23-10-4-1-5-11-23/h1-18,29-32,34,38H,19-22H2/t29-,30-,31+,32+,34+/m1/s1
InChIKeyPGMPLYJSUAMKKW-KWXXMMNJSA-N
XLogP5.59
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.62
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,5-difluorobenzoate?
The IUPAC name of [(2S,3S,4S,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,5-difluorobenzoate (CID 118413475) is [(2S,3S,4S,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,5-difluorobenzoate.
What is the SMILES notation for [(2S,3S,4S,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,5-difluorobenzoate?
The canonical SMILES for [(2S,3S,4S,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,5-difluorobenzoate is O=C(O[C@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@H]1O)c1cc(F)ccc1F.
What is the InChIKey of [(2S,3S,4S,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,5-difluorobenzoate?
The InChIKey is PGMPLYJSUAMKKW-KWXXMMNJSA-N. The full InChI is InChI=1S/C34H32F2O7/c35-26-16-17-28(36)27(18-26)33(37)43-32-31(41-21-25-14-8-3-9-15-25)30(40-20-24-12-6-2-7-13-24)29(42-34(32)38)22-39-19-23-10-4-1-5-11-23/h1-18,29-32,34,38H,19-22H2/t29-,30-,31+,32+,34+/m1/s1.
What are the key properties of [(2S,3S,4S,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,5-difluorobenzoate?
[(2S,3S,4S,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,5-difluorobenzoate has a molecular weight of 590.62 g/mol, XLogP of 5.59, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,5-difluorobenzoate is sourced from PubChem (CID 118413475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).