[(2S,3R,4S,5R,6R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] N-propylcarbamate

C31H36FNO6 — CID 166546054

IUPAC[(2S,3R,4S,5R,6R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] N-propylcarbamate
SMILESCCCNC(=O)O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1F
InChIInChI=1S/C31H36FNO6/c1-2-18-33-31(34)39-30-27(32)29(37-21-25-16-10-5-11-17-25)28(36-20-24-14-8-4-9-15-24)26(38-30)22-35-19-23-12-6-3-7-13-23/h3-17,26-30H,2,18-22H2,1H3,(H,33,34)/t26-,27-,28-,29-,30+/m1/s1
InChIKeyVSRKYGXZYDJZHG-WYQCABFXSA-N
MW537.63 g/mol
LogP5.57
Rot. Bonds13

About [(2S,3R,4S,5R,6R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] N-propylcarbamate

[(2S,3R,4S,5R,6R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] N-propylcarbamate (PubChem CID 166546054) has the molecular formula C31H36FNO6 and a molecular weight of 537.63 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] N-propylcarbamate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] N-propylcarbamate
PubChem CID166546054
Molecular FormulaC31H36FNO6
Molecular Weight537.63 g/mol
Exact Mass537.25
IUPAC Name[(2S,3R,4S,5R,6R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] N-propylcarbamate
SMILESCCCNC(=O)O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1F
InChIInChI=1S/C31H36FNO6/c1-2-18-33-31(34)39-30-27(32)29(37-21-25-16-10-5-11-17-25)28(36-20-24-14-8-4-9-15-24)26(38-30)22-35-19-23-12-6-3-7-13-23/h3-17,26-30H,2,18-22H2,1H3,(H,33,34)/t26-,27-,28-,29-,30+/m1/s1
InChIKeyVSRKYGXZYDJZHG-WYQCABFXSA-N
XLogP5.57
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.63
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] N-propylcarbamate?
The IUPAC name of [(2S,3R,4S,5R,6R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] N-propylcarbamate (CID 166546054) is [(2S,3R,4S,5R,6R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] N-propylcarbamate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] N-propylcarbamate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] N-propylcarbamate is CCCNC(=O)O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1F.
What is the InChIKey of [(2S,3R,4S,5R,6R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] N-propylcarbamate?
The InChIKey is VSRKYGXZYDJZHG-WYQCABFXSA-N. The full InChI is InChI=1S/C31H36FNO6/c1-2-18-33-31(34)39-30-27(32)29(37-21-25-16-10-5-11-17-25)28(36-20-24-14-8-4-9-15-24)26(38-30)22-35-19-23-12-6-3-7-13-23/h3-17,26-30H,2,18-22H2,1H3,(H,33,34)/t26-,27-,28-,29-,30+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] N-propylcarbamate?
[(2S,3R,4S,5R,6R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] N-propylcarbamate has a molecular weight of 537.63 g/mol, XLogP of 5.57, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] N-propylcarbamate is sourced from PubChem (CID 166546054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).