(2R,3S,5R,6R)-2-(azidomethyl)-6-chloro-3,5-bis(phenylmethoxy)oxane

C20H22ClN3O3 — CID 54341772

IUPAC(2R,3S,5R,6R)-2-(azidomethyl)-6-chloro-3,5-bis(phenylmethoxy)oxane
SMILES[N-]=[N+]=NC[C@H]1O[C@H](Cl)[C@H](OCc2ccccc2)C[C@@H]1OCc1ccccc1
InChIInChI=1S/C20H22ClN3O3/c21-20-18(26-14-16-9-5-2-6-10-16)11-17(19(27-20)12-23-24-22)25-13-15-7-3-1-4-8-15/h1-10,17-20H,11-14H2/t17-,18+,19+,20-/m0/s1
InChIKeyTZLTUADKKZWJDS-NMLBUPMWSA-N
MW387.87 g/mol
LogP4.82
Rot. Bonds8

About (2R,3S,5R,6R)-2-(azidomethyl)-6-chloro-3,5-bis(phenylmethoxy)oxane

(2R,3S,5R,6R)-2-(azidomethyl)-6-chloro-3,5-bis(phenylmethoxy)oxane (PubChem CID 54341772) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is (2R,3S,5R,6R)-2-(azidomethyl)-6-chloro-3,5-bis(phenylmethoxy)oxane.

Molecular Properties

Compound Name(2R,3S,5R,6R)-2-(azidomethyl)-6-chloro-3,5-bis(phenylmethoxy)oxane
PubChem CID54341772
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name(2R,3S,5R,6R)-2-(azidomethyl)-6-chloro-3,5-bis(phenylmethoxy)oxane
SMILES[N-]=[N+]=NC[C@H]1O[C@H](Cl)[C@H](OCc2ccccc2)C[C@@H]1OCc1ccccc1
InChIInChI=1S/C20H22ClN3O3/c21-20-18(26-14-16-9-5-2-6-10-16)11-17(19(27-20)12-23-24-22)25-13-15-7-3-1-4-8-15/h1-10,17-20H,11-14H2/t17-,18+,19+,20-/m0/s1
InChIKeyTZLTUADKKZWJDS-NMLBUPMWSA-N
XLogP4.82
TPSA76.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

(3R,5R)-5-(2-azidoethyl)-2-chloro-3-phenylmethoxyoxolane
CID 101080842
(2R,3R,4R,5R,6R)-5-azido-2-(azidomethyl)-6-chloro-3,4-bis(phenylmethoxy)oxane
CID 154149684
2-(azidomethyl)-3,4,5,6-tetrakis(phenylmethoxy)oxane
CID 22088767
1-[(2R,4S,5R)-5-(azidomethyl)-4-phenylmethoxyoxolan-2-yl]-4-methoxy-2H-pyrimidine
CID 139796796
2-(azidomethyl)-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol
CID 3702907
[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 46894843
(1S,2R,4S,5R)-2,4-bis(phenylmethoxy)-6-oxabicyclo[3.1.0]hexane
CID 15567135
(2S,3R,5S,6R)-3,5-diazido-2-[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-[(2S,3S,4R,5S,6S)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexan-1-ol
CID 11263308
[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 102456606
(2R,3R,4S,5R,6R)-2-chloro-6-ethyl-3,4,5-tris(phenylmethoxy)oxane
CID 58242550
(2R,5R)-2-chloro-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 154723148
(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxycyclohexan-1-ol
CID 11445417

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R,6R)-2-(azidomethyl)-6-chloro-3,5-bis(phenylmethoxy)oxane?
The IUPAC name of (2R,3S,5R,6R)-2-(azidomethyl)-6-chloro-3,5-bis(phenylmethoxy)oxane (CID 54341772) is (2R,3S,5R,6R)-2-(azidomethyl)-6-chloro-3,5-bis(phenylmethoxy)oxane.
What is the SMILES notation for (2R,3S,5R,6R)-2-(azidomethyl)-6-chloro-3,5-bis(phenylmethoxy)oxane?
The canonical SMILES for (2R,3S,5R,6R)-2-(azidomethyl)-6-chloro-3,5-bis(phenylmethoxy)oxane is [N-]=[N+]=NC[C@H]1O[C@H](Cl)[C@H](OCc2ccccc2)C[C@@H]1OCc1ccccc1.
What is the InChIKey of (2R,3S,5R,6R)-2-(azidomethyl)-6-chloro-3,5-bis(phenylmethoxy)oxane?
The InChIKey is TZLTUADKKZWJDS-NMLBUPMWSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c21-20-18(26-14-16-9-5-2-6-10-16)11-17(19(27-20)12-23-24-22)25-13-15-7-3-1-4-8-15/h1-10,17-20H,11-14H2/t17-,18+,19+,20-/m0/s1.
What are the key properties of (2R,3S,5R,6R)-2-(azidomethyl)-6-chloro-3,5-bis(phenylmethoxy)oxane?
(2R,3S,5R,6R)-2-(azidomethyl)-6-chloro-3,5-bis(phenylmethoxy)oxane has a molecular weight of 387.87 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R,6R)-2-(azidomethyl)-6-chloro-3,5-bis(phenylmethoxy)oxane is sourced from PubChem (CID 54341772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).