[(1S,2S,3S,5R,6R)-3-azido-2,6-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxymethylbenzene

C35H37N3O4 — CID 10507155

IUPAC[(1S,2S,3S,5R,6R)-3-azido-2,6-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxymethylbenzene
SMILES[N-]=[N+]=N[C@H]1CC(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C35H37N3O4/c36-38-37-32-21-31(26-39-22-27-13-5-1-6-14-27)33(40-23-28-15-7-2-8-16-28)35(42-25-30-19-11-4-12-20-30)34(32)41-24-29-17-9-3-10-18-29/h1-20,31-35H,21-26H2/t31?,32-,33+,34-,35-/m0/s1
InChIKeyMBPIKKYBFMAGHU-MWBLWTTNSA-N
MW563.70 g/mol
LogP7.66
Rot. Bonds14

About [(1S,2S,3S,5R,6R)-3-azido-2,6-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxymethylbenzene

[(1S,2S,3S,5R,6R)-3-azido-2,6-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxymethylbenzene (PubChem CID 10507155) has the molecular formula C35H37N3O4 and a molecular weight of 563.70 g/mol. Its IUPAC name is [(1S,2S,3S,5R,6R)-3-azido-2,6-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxymethylbenzene.

Molecular Properties

Compound Name[(1S,2S,3S,5R,6R)-3-azido-2,6-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxymethylbenzene
PubChem CID10507155
Molecular FormulaC35H37N3O4
Molecular Weight563.70 g/mol
Exact Mass563.28
IUPAC Name[(1S,2S,3S,5R,6R)-3-azido-2,6-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxymethylbenzene
SMILES[N-]=[N+]=N[C@H]1CC(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C35H37N3O4/c36-38-37-32-21-31(26-39-22-27-13-5-1-6-14-27)33(40-23-28-15-7-2-8-16-28)35(42-25-30-19-11-4-12-20-30)34(32)41-24-29-17-9-3-10-18-29/h1-20,31-35H,21-26H2/t31?,32-,33+,34-,35-/m0/s1
InChIKeyMBPIKKYBFMAGHU-MWBLWTTNSA-N
XLogP7.66
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze [(1S,2S,3S,5R,6R)-3-azido-2,6-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxymethylbenzene with MolForge

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Related Compounds

[(1R,3S,4R,6S)-3-acetyloxy-4,6-diazido-2-phenylmethoxycyclohexyl] acetate
CID 102410576
[(3R,4R)-3,4-diazidocyclopentyl]oxymethylbenzene
CID 58822158
(3-azidocyclobutyl)methoxymethylbenzene
CID 86035077
(1R,2S,3S,4R,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexane-1-carbaldehyde
CID 134930284
(2S)-5-azido-2-(phenylmethoxymethyl)oxan-4-ol
CID 46862805
[(1R,2R,3R,4R)-4-methoxy-2,3-bis(phenylmethoxy)cyclopentyl]methoxymethylbenzene
CID 101171372
(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
(2R,3S,4R,5R)-2-azido-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 101099075
4-azido-2-methyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 3720438
(2R,3R,4S,5S,6S)-5-azido-2-[(2R,3R,4S,5S,6S)-5-azido-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101189718
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(1S,2S,3R,4S,5R)-5-azido-3-phenylmethoxy-1-(phenylmethoxymethyl)cyclohexane-1,2,4-triol
CID 10692302

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,5R,6R)-3-azido-2,6-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxymethylbenzene?
The IUPAC name of [(1S,2S,3S,5R,6R)-3-azido-2,6-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxymethylbenzene (CID 10507155) is [(1S,2S,3S,5R,6R)-3-azido-2,6-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxymethylbenzene.
What is the SMILES notation for [(1S,2S,3S,5R,6R)-3-azido-2,6-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxymethylbenzene?
The canonical SMILES for [(1S,2S,3S,5R,6R)-3-azido-2,6-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxymethylbenzene is [N-]=[N+]=N[C@H]1CC(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(1S,2S,3S,5R,6R)-3-azido-2,6-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxymethylbenzene?
The InChIKey is MBPIKKYBFMAGHU-MWBLWTTNSA-N. The full InChI is InChI=1S/C35H37N3O4/c36-38-37-32-21-31(26-39-22-27-13-5-1-6-14-27)33(40-23-28-15-7-2-8-16-28)35(42-25-30-19-11-4-12-20-30)34(32)41-24-29-17-9-3-10-18-29/h1-20,31-35H,21-26H2/t31?,32-,33+,34-,35-/m0/s1.
What are the key properties of [(1S,2S,3S,5R,6R)-3-azido-2,6-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxymethylbenzene?
[(1S,2S,3S,5R,6R)-3-azido-2,6-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxymethylbenzene has a molecular weight of 563.70 g/mol, XLogP of 7.66, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,5R,6R)-3-azido-2,6-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxymethylbenzene is sourced from PubChem (CID 10507155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).