[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate

C29H31N3O6 — CID 46894843

IUPAC[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
SMILESCC(=O)O[C@H]1O[C@H](CN=[N+]=[N-])[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C29H31N3O6/c1-21(33)37-29-28(36-20-24-15-9-4-10-16-24)27(35-19-23-13-7-3-8-14-23)26(25(38-29)17-31-32-30)34-18-22-11-5-2-6-12-22/h2-16,25-29H,17-20H2,1H3/t25-,26-,27+,28-,29+/m1/s1
InChIKeyDEOQVCGPPSAXSN-RQKPWJHBSA-N
MW517.58 g/mol
LogP5.34
Rot. Bonds12

About [(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate

[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate (PubChem CID 46894843) has the molecular formula C29H31N3O6 and a molecular weight of 517.58 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
PubChem CID46894843
Molecular FormulaC29H31N3O6
Molecular Weight517.58 g/mol
Exact Mass517.22
IUPAC Name[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
SMILESCC(=O)O[C@H]1O[C@H](CN=[N+]=[N-])[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C29H31N3O6/c1-21(33)37-29-28(36-20-24-15-9-4-10-16-24)27(35-19-23-13-7-3-8-14-23)26(25(38-29)17-31-32-30)34-18-22-11-5-2-6-12-22/h2-16,25-29H,17-20H2,1H3/t25-,26-,27+,28-,29+/m1/s1
InChIKeyDEOQVCGPPSAXSN-RQKPWJHBSA-N
XLogP5.34
TPSA111.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.58
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-(azidomethyl)-3,4,5,6-tetrakis(phenylmethoxy)oxane
CID 22088767
[(2R,3R,4S,5R,6R)-4-acetyloxy-6-[(2R,3R,4R,5R)-4,5-diacetyloxy-2-(azidomethyl)oxolan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 101072321
[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl] acetate
CID 11181802
[(2R,3S,4S,5R,6R)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 12900869
[(2R,3S,4R,5R,6R)-2,6-diacetyloxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 11754556
[(2R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 91180261
[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 11081066
[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate
CID 134882849
[(2R,3R,4S,5R,6S)-6-(acetamidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 101099088
[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 102456606
[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-3-deuterio-4,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexyl] acetate
CID 134822669
[(3S,4S,6S)-3,6-diacetyloxy-4-azido-5-phenylmethoxyoxan-2-yl]methyl acetate;[(3S,4S,6R)-3,6-diacetyloxy-4-azido-5-phenylmethoxyoxan-2-yl]methyl acetate
CID 158836513

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate (CID 46894843) is [(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate is CC(=O)O[C@H]1O[C@H](CN=[N+]=[N-])[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate?
The InChIKey is DEOQVCGPPSAXSN-RQKPWJHBSA-N. The full InChI is InChI=1S/C29H31N3O6/c1-21(33)37-29-28(36-20-24-15-9-4-10-16-24)27(35-19-23-13-7-3-8-14-23)26(25(38-29)17-31-32-30)34-18-22-11-5-2-6-12-22/h2-16,25-29H,17-20H2,1H3/t25-,26-,27+,28-,29+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate?
[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate has a molecular weight of 517.58 g/mol, XLogP of 5.34, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate is sourced from PubChem (CID 46894843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).