N-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-2,2-difluoroacetamide

C31H33F2NO5 — CID 129015345

IUPACN-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-2,2-difluoroacetamide
SMILESO=C(N[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@]2(COCc3ccccc3)CC[C@H]1O2)C(F)F
InChIInChI=1S/C31H33F2NO5/c32-29(33)30(35)34-26-25-16-17-31(39-25,21-36-18-22-10-4-1-5-11-22)28(38-20-24-14-8-3-9-15-24)27(26)37-19-23-12-6-2-7-13-23/h1-15,25-29H,16-21H2,(H,34,35)/t25-,26+,27-,28-,31-/m1/s1
InChIKeyBOXUSEUTPRNEGS-GYTFQQTGSA-N
MW537.60 g/mol
LogP5.06
Rot. Bonds12

About N-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-2,2-difluoroacetamide

N-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-2,2-difluoroacetamide (PubChem CID 129015345) has the molecular formula C31H33F2NO5 and a molecular weight of 537.60 g/mol. Its IUPAC name is N-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-2,2-difluoroacetamide
PubChem CID129015345
Molecular FormulaC31H33F2NO5
Molecular Weight537.60 g/mol
Exact Mass537.23
IUPAC NameN-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-2,2-difluoroacetamide
SMILESO=C(N[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@]2(COCc3ccccc3)CC[C@H]1O2)C(F)F
InChIInChI=1S/C31H33F2NO5/c32-29(33)30(35)34-26-25-16-17-31(39-25,21-36-18-22-10-4-1-5-11-22)28(38-20-24-14-8-3-9-15-24)27(26)37-19-23-12-6-2-7-13-23/h1-15,25-29H,16-21H2,(H,34,35)/t25-,26+,27-,28-,31-/m1/s1
InChIKeyBOXUSEUTPRNEGS-GYTFQQTGSA-N
XLogP5.06
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.60
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-2,2-difluoroacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-2,2-difluoroacetamide?
The IUPAC name of N-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-2,2-difluoroacetamide (CID 129015345) is N-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-2,2-difluoroacetamide.
What is the SMILES notation for N-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-2,2-difluoroacetamide?
The canonical SMILES for N-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-2,2-difluoroacetamide is O=C(N[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@]2(COCc3ccccc3)CC[C@H]1O2)C(F)F.
What is the InChIKey of N-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-2,2-difluoroacetamide?
The InChIKey is BOXUSEUTPRNEGS-GYTFQQTGSA-N. The full InChI is InChI=1S/C31H33F2NO5/c32-29(33)30(35)34-26-25-16-17-31(39-25,21-36-18-22-10-4-1-5-11-22)28(38-20-24-14-8-3-9-15-24)27(26)37-19-23-12-6-2-7-13-23/h1-15,25-29H,16-21H2,(H,34,35)/t25-,26+,27-,28-,31-/m1/s1.
What are the key properties of N-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-2,2-difluoroacetamide?
N-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-2,2-difluoroacetamide has a molecular weight of 537.60 g/mol, XLogP of 5.06, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-2,2-difluoroacetamide is sourced from PubChem (CID 129015345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).