(2S,3S,4R,5S,6S)-6-[(1S)-1-azidoethyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid

C29H31N3O6 — CID 16748968

IUPAC(2S,3S,4R,5S,6S)-6-[(1S)-1-azidoethyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid
SMILESC[C@H](N=[N+]=[N-])[C@@H]1O[C@H](C(=O)O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C29H31N3O6/c1-20(31-32-30)24-25(35-17-21-11-5-2-6-12-21)26(36-18-22-13-7-3-8-14-22)27(28(38-24)29(33)34)37-19-23-15-9-4-10-16-23/h2-16,20,24-28H,17-19H2,1H3,(H,33,34)/t20-,24-,25-,26+,27-,28-/m0/s1
InChIKeyZDKIUAPVNDKWJQ-KYDKAFFVSA-N
MW517.58 g/mol
LogP5.29
Rot. Bonds12

About (2S,3S,4R,5S,6S)-6-[(1S)-1-azidoethyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid

(2S,3S,4R,5S,6S)-6-[(1S)-1-azidoethyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid (PubChem CID 16748968) has the molecular formula C29H31N3O6 and a molecular weight of 517.58 g/mol. Its IUPAC name is (2S,3S,4R,5S,6S)-6-[(1S)-1-azidoethyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R,5S,6S)-6-[(1S)-1-azidoethyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid
PubChem CID16748968
Molecular FormulaC29H31N3O6
Molecular Weight517.58 g/mol
Exact Mass517.22
IUPAC Name(2S,3S,4R,5S,6S)-6-[(1S)-1-azidoethyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid
SMILESC[C@H](N=[N+]=[N-])[C@@H]1O[C@H](C(=O)O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C29H31N3O6/c1-20(31-32-30)24-25(35-17-21-11-5-2-6-12-21)26(36-18-22-13-7-3-8-14-22)27(28(38-24)29(33)34)37-19-23-15-9-4-10-16-23/h2-16,20,24-28H,17-19H2,1H3,(H,33,34)/t20-,24-,25-,26+,27-,28-/m0/s1
InChIKeyZDKIUAPVNDKWJQ-KYDKAFFVSA-N
XLogP5.29
TPSA122.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.58
LogP ≤ 55.29
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,4R,5R)-5-(1-azidoethyl)-2-methyl-4-phenylmethoxyoxolan-3-ol
CID 54266414
(2S,3S,4S,5R)-3,4,5,6-tetrakis(phenylmethoxy)oxane-2-carboxylic acid
CID 56606677
[(2R,3R,4R,5S)-6-[(S)-azido(phenyl)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 140895427
(2R,3R,4S,5R,6R)-6-[[[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carbonyl]amino]methyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid
CID 102356536
(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
CID 102396248
(2S,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylic acid
CID 14393012
methyl (2S)-2-azido-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate
CID 11125216
1-[(2S,3S,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]ethanone
CID 68987679
(2S,3S,4R,5R,6R)-2-[(S)-azido(phenyl)methyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 16749076
1-[(3S,6S)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]ethanol
CID 134423079
benzyl 6-(1-azidoethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 154998654
[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 46894843

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,6S)-6-[(1S)-1-azidoethyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4R,5S,6S)-6-[(1S)-1-azidoethyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid (CID 16748968) is (2S,3S,4R,5S,6S)-6-[(1S)-1-azidoethyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R,5S,6S)-6-[(1S)-1-azidoethyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R,5S,6S)-6-[(1S)-1-azidoethyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid is C[C@H](N=[N+]=[N-])[C@@H]1O[C@H](C(=O)O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2S,3S,4R,5S,6S)-6-[(1S)-1-azidoethyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid?
The InChIKey is ZDKIUAPVNDKWJQ-KYDKAFFVSA-N. The full InChI is InChI=1S/C29H31N3O6/c1-20(31-32-30)24-25(35-17-21-11-5-2-6-12-21)26(36-18-22-13-7-3-8-14-22)27(28(38-24)29(33)34)37-19-23-15-9-4-10-16-23/h2-16,20,24-28H,17-19H2,1H3,(H,33,34)/t20-,24-,25-,26+,27-,28-/m0/s1.
What are the key properties of (2S,3S,4R,5S,6S)-6-[(1S)-1-azidoethyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid?
(2S,3S,4R,5S,6S)-6-[(1S)-1-azidoethyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid has a molecular weight of 517.58 g/mol, XLogP of 5.29, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S,6S)-6-[(1S)-1-azidoethyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid is sourced from PubChem (CID 16748968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).