(2S,4S,5R)-3-azido-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

C27H28FN3O4 — CID 146030561

IUPAC(2S,4S,5R)-3-azido-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILES[N-]=[N+]=NC1[C@H](F)OC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C27H28FN3O4/c28-27-24(30-31-29)26(34-18-22-14-8-3-9-15-22)25(33-17-21-12-6-2-7-13-21)23(35-27)19-32-16-20-10-4-1-5-11-20/h1-15,23-27H,16-19H2/t23?,24?,25-,26-,27+/m0/s1
InChIKeyFHYWHTCMYPMRRX-CNYUADNOSA-N
MW477.54 g/mol
LogP5.75
Rot. Bonds11

About (2S,4S,5R)-3-azido-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

(2S,4S,5R)-3-azido-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 146030561) has the molecular formula C27H28FN3O4 and a molecular weight of 477.54 g/mol. Its IUPAC name is (2S,4S,5R)-3-azido-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name(2S,4S,5R)-3-azido-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
PubChem CID146030561
Molecular FormulaC27H28FN3O4
Molecular Weight477.54 g/mol
Exact Mass477.21
IUPAC Name(2S,4S,5R)-3-azido-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILES[N-]=[N+]=NC1[C@H](F)OC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C27H28FN3O4/c28-27-24(30-31-29)26(34-18-22-14-8-3-9-15-22)25(33-17-21-12-6-2-7-13-21)23(35-27)19-32-16-20-10-4-1-5-11-20/h1-15,23-27H,16-19H2/t23?,24?,25-,26-,27+/m0/s1
InChIKeyFHYWHTCMYPMRRX-CNYUADNOSA-N
XLogP5.75
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.54
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-3-azido-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The IUPAC name of (2S,4S,5R)-3-azido-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 146030561) is (2S,4S,5R)-3-azido-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.
What is the SMILES notation for (2S,4S,5R)-3-azido-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The canonical SMILES for (2S,4S,5R)-3-azido-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is [N-]=[N+]=NC1[C@H](F)OC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2S,4S,5R)-3-azido-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The InChIKey is FHYWHTCMYPMRRX-CNYUADNOSA-N. The full InChI is InChI=1S/C27H28FN3O4/c28-27-24(30-31-29)26(34-18-22-14-8-3-9-15-22)25(33-17-21-12-6-2-7-13-21)23(35-27)19-32-16-20-10-4-1-5-11-20/h1-15,23-27H,16-19H2/t23?,24?,25-,26-,27+/m0/s1.
What are the key properties of (2S,4S,5R)-3-azido-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
(2S,4S,5R)-3-azido-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 477.54 g/mol, XLogP of 5.75, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-3-azido-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 146030561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).