(2R,3R,4R,5S,6R)-3-(fluoroamino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid

C28H30FNO6 — CID 59036404

IUPAC(2R,3R,4R,5S,6R)-3-(fluoroamino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
SMILESO=C(O)[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1NF
InChIInChI=1S/C28H30FNO6/c29-30-24-26(35-18-22-14-8-3-9-15-22)25(34-17-21-12-6-2-7-13-21)23(36-27(24)28(31)32)19-33-16-20-10-4-1-5-11-20/h1-15,23-27,30H,16-19H2,(H,31,32)/t23-,24-,25-,26-,27-/m1/s1
InChIKeyFGWSCATWGAIIGZ-RFNQJFSXSA-N
MW495.55 g/mol
LogP4.07
Rot. Bonds12

About (2R,3R,4R,5S,6R)-3-(fluoroamino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid

(2R,3R,4R,5S,6R)-3-(fluoroamino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid (PubChem CID 59036404) has the molecular formula C28H30FNO6 and a molecular weight of 495.55 g/mol. Its IUPAC name is (2R,3R,4R,5S,6R)-3-(fluoroamino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4R,5S,6R)-3-(fluoroamino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
PubChem CID59036404
Molecular FormulaC28H30FNO6
Molecular Weight495.55 g/mol
Exact Mass495.21
IUPAC Name(2R,3R,4R,5S,6R)-3-(fluoroamino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
SMILESO=C(O)[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1NF
InChIInChI=1S/C28H30FNO6/c29-30-24-26(35-18-22-14-8-3-9-15-22)25(34-17-21-12-6-2-7-13-21)23(36-27(24)28(31)32)19-33-16-20-10-4-1-5-11-20/h1-15,23-27,30H,16-19H2,(H,31,32)/t23-,24-,25-,26-,27-/m1/s1
InChIKeyFGWSCATWGAIIGZ-RFNQJFSXSA-N
XLogP4.07
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6R)-3-(fluoroamino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid?
The IUPAC name of (2R,3R,4R,5S,6R)-3-(fluoroamino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid (CID 59036404) is (2R,3R,4R,5S,6R)-3-(fluoroamino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid.
What is the SMILES notation for (2R,3R,4R,5S,6R)-3-(fluoroamino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid?
The canonical SMILES for (2R,3R,4R,5S,6R)-3-(fluoroamino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid is O=C(O)[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1NF.
What is the InChIKey of (2R,3R,4R,5S,6R)-3-(fluoroamino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid?
The InChIKey is FGWSCATWGAIIGZ-RFNQJFSXSA-N. The full InChI is InChI=1S/C28H30FNO6/c29-30-24-26(35-18-22-14-8-3-9-15-22)25(34-17-21-12-6-2-7-13-21)23(36-27(24)28(31)32)19-33-16-20-10-4-1-5-11-20/h1-15,23-27,30H,16-19H2,(H,31,32)/t23-,24-,25-,26-,27-/m1/s1.
What are the key properties of (2R,3R,4R,5S,6R)-3-(fluoroamino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid?
(2R,3R,4R,5S,6R)-3-(fluoroamino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid has a molecular weight of 495.55 g/mol, XLogP of 4.07, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6R)-3-(fluoroamino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid is sourced from PubChem (CID 59036404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).