(2R,3R,4S,5S,6S)-2-(azidomethyl)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3,4,5-tris(phenylmethoxy)oxane

C33H39N3O7 — CID 102222078

IUPAC(2R,3R,4S,5S,6S)-2-(azidomethyl)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3,4,5-tris(phenylmethoxy)oxane
SMILESCC1(C)OCC(CO[C@H]2O[C@H](CN=[N+]=[N-])[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)O1
InChIInChI=1S/C33H39N3O7/c1-33(2)41-23-27(43-33)22-40-32-31(39-21-26-16-10-5-11-17-26)30(38-20-25-14-8-4-9-15-25)29(28(42-32)18-35-36-34)37-19-24-12-6-3-7-13-24/h3-17,27-32H,18-23H2,1-2H3/t27?,28-,29-,30+,31+,32+/m1/s1
InChIKeyXNFYGLLTOFAEAN-JUVDDNKMSA-N
MW589.69 g/mol
LogP5.95
Rot. Bonds14

About (2R,3R,4S,5S,6S)-2-(azidomethyl)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3,4,5-tris(phenylmethoxy)oxane

(2R,3R,4S,5S,6S)-2-(azidomethyl)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3,4,5-tris(phenylmethoxy)oxane (PubChem CID 102222078) has the molecular formula C33H39N3O7 and a molecular weight of 589.69 g/mol. Its IUPAC name is (2R,3R,4S,5S,6S)-2-(azidomethyl)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3,4,5-tris(phenylmethoxy)oxane.

Molecular Properties

Compound Name(2R,3R,4S,5S,6S)-2-(azidomethyl)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3,4,5-tris(phenylmethoxy)oxane
PubChem CID102222078
Molecular FormulaC33H39N3O7
Molecular Weight589.69 g/mol
Exact Mass589.28
IUPAC Name(2R,3R,4S,5S,6S)-2-(azidomethyl)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3,4,5-tris(phenylmethoxy)oxane
SMILESCC1(C)OCC(CO[C@H]2O[C@H](CN=[N+]=[N-])[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)O1
InChIInChI=1S/C33H39N3O7/c1-33(2)41-23-27(43-33)22-40-32-31(39-21-26-16-10-5-11-17-26)30(38-20-25-14-8-4-9-15-25)29(28(42-32)18-35-36-34)37-19-24-12-6-3-7-13-24/h3-17,27-32H,18-23H2,1-2H3/t27?,28-,29-,30+,31+,32+/m1/s1
InChIKeyXNFYGLLTOFAEAN-JUVDDNKMSA-N
XLogP5.95
TPSA113.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.69
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(2R,3S,4R,5R,6S)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6-methyl-3,4,5-tris(phenylmethoxy)oxane
CID 10768982
2-(azidomethyl)-3,4,5,6-tetrakis(phenylmethoxy)oxane
CID 22088767
[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 46894843
(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
[(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,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-5-(azidomethyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxolan-2-yl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 122211491
(2R,3R,4S,5R,6R)-2-(azidomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diazido-3-[(2S,3R,5S,6R)-4-azido-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxycyclohexyl]oxy-3,4,5-tris(phenylmethoxy)oxane
CID 156757120
(2S,3S,4R,5R,6R)-2-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 11226789
(4aR,7R,8S,8aR)-2,2-dimethyl-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 166514231
[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 102456606
(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
2-(azidomethyl)-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol
CID 3702907

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6S)-2-(azidomethyl)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3,4,5-tris(phenylmethoxy)oxane?
The IUPAC name of (2R,3R,4S,5S,6S)-2-(azidomethyl)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3,4,5-tris(phenylmethoxy)oxane (CID 102222078) is (2R,3R,4S,5S,6S)-2-(azidomethyl)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3,4,5-tris(phenylmethoxy)oxane.
What is the SMILES notation for (2R,3R,4S,5S,6S)-2-(azidomethyl)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3,4,5-tris(phenylmethoxy)oxane?
The canonical SMILES for (2R,3R,4S,5S,6S)-2-(azidomethyl)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3,4,5-tris(phenylmethoxy)oxane is CC1(C)OCC(CO[C@H]2O[C@H](CN=[N+]=[N-])[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)O1.
What is the InChIKey of (2R,3R,4S,5S,6S)-2-(azidomethyl)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3,4,5-tris(phenylmethoxy)oxane?
The InChIKey is XNFYGLLTOFAEAN-JUVDDNKMSA-N. The full InChI is InChI=1S/C33H39N3O7/c1-33(2)41-23-27(43-33)22-40-32-31(39-21-26-16-10-5-11-17-26)30(38-20-25-14-8-4-9-15-25)29(28(42-32)18-35-36-34)37-19-24-12-6-3-7-13-24/h3-17,27-32H,18-23H2,1-2H3/t27?,28-,29-,30+,31+,32+/m1/s1.
What are the key properties of (2R,3R,4S,5S,6S)-2-(azidomethyl)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3,4,5-tris(phenylmethoxy)oxane?
(2R,3R,4S,5S,6S)-2-(azidomethyl)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3,4,5-tris(phenylmethoxy)oxane has a molecular weight of 589.69 g/mol, XLogP of 5.95, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6S)-2-(azidomethyl)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3,4,5-tris(phenylmethoxy)oxane is sourced from PubChem (CID 102222078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).