4,6-diazido-3-[6-(azidomethyl)-4-fluoro-5-methyl-3-phenylmethoxyoxan-2-yl]oxycyclohexane-1,2-diol

C20H26FN9O5 — CID 167683740

IUPAC4,6-diazido-3-[6-(azidomethyl)-4-fluoro-5-methyl-3-phenylmethoxyoxan-2-yl]oxycyclohexane-1,2-diol
SMILESCC1C(CN=[N+]=[N-])OC(OC2C(N=[N+]=[N-])CC(N=[N+]=[N-])C(O)C2O)C(OCc2ccccc2)C1F
InChIInChI=1S/C20H26FN9O5/c1-10-14(8-25-28-22)34-20(19(15(10)21)33-9-11-5-3-2-4-6-11)35-18-13(27-30-24)7-12(26-29-23)16(31)17(18)32/h2-6,10,12-20,31-32H,7-9H2,1H3
InChIKeyXQHSPAFYZYKHIR-UHFFFAOYSA-N
MW491.48 g/mol
LogP3.45
Rot. Bonds9

About 4,6-diazido-3-[6-(azidomethyl)-4-fluoro-5-methyl-3-phenylmethoxyoxan-2-yl]oxycyclohexane-1,2-diol

4,6-diazido-3-[6-(azidomethyl)-4-fluoro-5-methyl-3-phenylmethoxyoxan-2-yl]oxycyclohexane-1,2-diol (PubChem CID 167683740) has the molecular formula C20H26FN9O5 and a molecular weight of 491.48 g/mol. Its IUPAC name is 4,6-diazido-3-[6-(azidomethyl)-4-fluoro-5-methyl-3-phenylmethoxyoxan-2-yl]oxycyclohexane-1,2-diol.

Molecular Properties

Compound Name4,6-diazido-3-[6-(azidomethyl)-4-fluoro-5-methyl-3-phenylmethoxyoxan-2-yl]oxycyclohexane-1,2-diol
PubChem CID167683740
Molecular FormulaC20H26FN9O5
Molecular Weight491.48 g/mol
Exact Mass491.20
IUPAC Name4,6-diazido-3-[6-(azidomethyl)-4-fluoro-5-methyl-3-phenylmethoxyoxan-2-yl]oxycyclohexane-1,2-diol
SMILESCC1C(CN=[N+]=[N-])OC(OC2C(N=[N+]=[N-])CC(N=[N+]=[N-])C(O)C2O)C(OCc2ccccc2)C1F
InChIInChI=1S/C20H26FN9O5/c1-10-14(8-25-28-22)34-20(19(15(10)21)33-9-11-5-3-2-4-6-11)35-18-13(27-30-24)7-12(26-29-23)16(31)17(18)32/h2-6,10,12-20,31-32H,7-9H2,1H3
InChIKeyXQHSPAFYZYKHIR-UHFFFAOYSA-N
XLogP3.45
TPSA214.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.48
LogP ≤ 53.45
H-Bond Donors ≤ 52
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

(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
(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
(2R,3S,4R,5R,6R)-5-azido-2-(azidomethyl)-6-[(1R,2S,3S,4R,6S)-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 101340195
[(2R,3R,4S,5R,6S)-2-(azidomethyl)-4,5-dibenzoyloxy-6-[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2S,3S,4R,5S,6S)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxan-3-yl] benzoate
CID 11194139
[(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-(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
2-(azidomethyl)-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol
CID 3702907
[(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
[(1S,2S)-2-acetyloxy-4,6-diazido-3-[(2R,4R,5R,6R)-3-azido-6-(azidomethyl)-4-fluoro-5-phenylmethoxyoxan-2-yl]cyclohexyl] acetate
CID 167267034
[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-3,5-dibutoxy-4-fluorooxan-2-yl]oxy-2-hydroxycyclohexyl] acetate
CID 168793311
(3R,4S,6R)-6-[(3R,4S,6R)-6-[(2S,3S,6R)-6-(2-azidoethoxy)-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol
CID 130289568
2-(azidomethyl)-3,4,5,6-tetrakis(phenylmethoxy)oxane
CID 22088767

Frequently Asked Questions

What is the IUPAC name of 4,6-diazido-3-[6-(azidomethyl)-4-fluoro-5-methyl-3-phenylmethoxyoxan-2-yl]oxycyclohexane-1,2-diol?
The IUPAC name of 4,6-diazido-3-[6-(azidomethyl)-4-fluoro-5-methyl-3-phenylmethoxyoxan-2-yl]oxycyclohexane-1,2-diol (CID 167683740) is 4,6-diazido-3-[6-(azidomethyl)-4-fluoro-5-methyl-3-phenylmethoxyoxan-2-yl]oxycyclohexane-1,2-diol.
What is the SMILES notation for 4,6-diazido-3-[6-(azidomethyl)-4-fluoro-5-methyl-3-phenylmethoxyoxan-2-yl]oxycyclohexane-1,2-diol?
The canonical SMILES for 4,6-diazido-3-[6-(azidomethyl)-4-fluoro-5-methyl-3-phenylmethoxyoxan-2-yl]oxycyclohexane-1,2-diol is CC1C(CN=[N+]=[N-])OC(OC2C(N=[N+]=[N-])CC(N=[N+]=[N-])C(O)C2O)C(OCc2ccccc2)C1F.
What is the InChIKey of 4,6-diazido-3-[6-(azidomethyl)-4-fluoro-5-methyl-3-phenylmethoxyoxan-2-yl]oxycyclohexane-1,2-diol?
The InChIKey is XQHSPAFYZYKHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN9O5/c1-10-14(8-25-28-22)34-20(19(15(10)21)33-9-11-5-3-2-4-6-11)35-18-13(27-30-24)7-12(26-29-23)16(31)17(18)32/h2-6,10,12-20,31-32H,7-9H2,1H3.
What are the key properties of 4,6-diazido-3-[6-(azidomethyl)-4-fluoro-5-methyl-3-phenylmethoxyoxan-2-yl]oxycyclohexane-1,2-diol?
4,6-diazido-3-[6-(azidomethyl)-4-fluoro-5-methyl-3-phenylmethoxyoxan-2-yl]oxycyclohexane-1,2-diol has a molecular weight of 491.48 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diazido-3-[6-(azidomethyl)-4-fluoro-5-methyl-3-phenylmethoxyoxan-2-yl]oxycyclohexane-1,2-diol is sourced from PubChem (CID 167683740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).