[(2R,3R,4R,5S)-6-[(S)-azido(phenyl)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol

C34H35N3O5 — CID 140895427

IUPAC[(2R,3R,4R,5S)-6-[(S)-azido(phenyl)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
SMILES[N-]=[N+]=N[C@@H](c1ccccc1)C1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C34H35N3O5/c35-37-36-30(28-19-11-4-12-20-28)32-34(41-24-27-17-9-3-10-18-27)33(40-23-26-15-7-2-8-16-26)31(29(21-38)42-32)39-22-25-13-5-1-6-14-25/h1-20,29-34,38H,21-24H2/t29-,30+,31-,32?,33+,34+/m1/s1
InChIKeyOAXAXRGSUYJDBH-XCTKKYDYSA-N
MW565.67 g/mol
LogP6.55
Rot. Bonds13

About [(2R,3R,4R,5S)-6-[(S)-azido(phenyl)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol

[(2R,3R,4R,5S)-6-[(S)-azido(phenyl)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol (PubChem CID 140895427) has the molecular formula C34H35N3O5 and a molecular weight of 565.67 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-6-[(S)-azido(phenyl)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-6-[(S)-azido(phenyl)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
PubChem CID140895427
Molecular FormulaC34H35N3O5
Molecular Weight565.67 g/mol
Exact Mass565.26
IUPAC Name[(2R,3R,4R,5S)-6-[(S)-azido(phenyl)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
SMILES[N-]=[N+]=N[C@@H](c1ccccc1)C1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C34H35N3O5/c35-37-36-30(28-19-11-4-12-20-28)32-34(41-24-27-17-9-3-10-18-27)33(40-23-26-15-7-2-8-16-26)31(29(21-38)42-32)39-22-25-13-5-1-6-14-25/h1-20,29-34,38H,21-24H2/t29-,30+,31-,32?,33+,34+/m1/s1
InChIKeyOAXAXRGSUYJDBH-XCTKKYDYSA-N
XLogP6.55
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.67
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

(2S,3S,4R,5R,6R)-2-[(S)-azido(phenyl)methyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 16749076
(3R,4R,5R,6R)-2-azido-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol
CID 122206664
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
[(2R,3S,4S,5R)-6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 11576051
[(2S,3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 170405483
(2S,3S,4R,5S,6S)-6-[(1S)-1-azidoethyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid
CID 16748968
[(2R,3R,4S,5R)-5-(bromomethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol
CID 13009797
(S)-phenyl-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 10908343
[(2R,3R,4R,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 23245862
[(2R,3R,4S,5R,6S)-6-phenoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 101199897
[5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 76600599
[(3R,4S,6S)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 90698925

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-6-[(S)-azido(phenyl)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol?
The IUPAC name of [(2R,3R,4R,5S)-6-[(S)-azido(phenyl)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol (CID 140895427) is [(2R,3R,4R,5S)-6-[(S)-azido(phenyl)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol.
What is the SMILES notation for [(2R,3R,4R,5S)-6-[(S)-azido(phenyl)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol?
The canonical SMILES for [(2R,3R,4R,5S)-6-[(S)-azido(phenyl)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol is [N-]=[N+]=N[C@@H](c1ccccc1)C1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3R,4R,5S)-6-[(S)-azido(phenyl)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol?
The InChIKey is OAXAXRGSUYJDBH-XCTKKYDYSA-N. The full InChI is InChI=1S/C34H35N3O5/c35-37-36-30(28-19-11-4-12-20-28)32-34(41-24-27-17-9-3-10-18-27)33(40-23-26-15-7-2-8-16-26)31(29(21-38)42-32)39-22-25-13-5-1-6-14-25/h1-20,29-34,38H,21-24H2/t29-,30+,31-,32?,33+,34+/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-6-[(S)-azido(phenyl)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol?
[(2R,3R,4R,5S)-6-[(S)-azido(phenyl)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol has a molecular weight of 565.67 g/mol, XLogP of 6.55, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-6-[(S)-azido(phenyl)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol is sourced from PubChem (CID 140895427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).