[3,5-bis(azidomethoxy)-4-methoxyphenyl]-cyclooctylmethanol

C18H26N6O4 — CID 121320829

IUPAC[3,5-bis(azidomethoxy)-4-methoxyphenyl]-cyclooctylmethanol
SMILESCOc1c(OCN=[N+]=[N-])cc(C(O)C2CCCCCCC2)cc1OCN=[N+]=[N-]
InChIInChI=1S/C18H26N6O4/c1-26-18-15(27-11-21-23-19)9-14(10-16(18)28-12-22-24-20)17(25)13-7-5-3-2-4-6-8-13/h9-10,13,17,25H,2-8,11-12H2,1H3
InChIKeyQWQIPJSMWAZRAB-UHFFFAOYSA-N
MW390.44 g/mol
LogP5.38
Rot. Bonds9

About [3,5-bis(azidomethoxy)-4-methoxyphenyl]-cyclooctylmethanol

[3,5-bis(azidomethoxy)-4-methoxyphenyl]-cyclooctylmethanol (PubChem CID 121320829) has the molecular formula C18H26N6O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is [3,5-bis(azidomethoxy)-4-methoxyphenyl]-cyclooctylmethanol.

Molecular Properties

Compound Name[3,5-bis(azidomethoxy)-4-methoxyphenyl]-cyclooctylmethanol
PubChem CID121320829
Molecular FormulaC18H26N6O4
Molecular Weight390.44 g/mol
Exact Mass390.20
IUPAC Name[3,5-bis(azidomethoxy)-4-methoxyphenyl]-cyclooctylmethanol
SMILESCOc1c(OCN=[N+]=[N-])cc(C(O)C2CCCCCCC2)cc1OCN=[N+]=[N-]
InChIInChI=1S/C18H26N6O4/c1-26-18-15(27-11-21-23-19)9-14(10-16(18)28-12-22-24-20)17(25)13-7-5-3-2-4-6-8-13/h9-10,13,17,25H,2-8,11-12H2,1H3
InChIKeyQWQIPJSMWAZRAB-UHFFFAOYSA-N
XLogP5.38
TPSA145.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.44
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

cyclohexyl-(3,4,5-trimethoxyphenyl)methanol
CID 63895814
(3-chloro-4,5-dimethoxyphenyl)-cycloheptylmethanol
CID 82931298
(3-chloro-4,5-dimethoxyphenyl)-cyclopentylmethanol
CID 54878443
cycloheptyl-(4-fluoro-3-methoxyphenyl)methanol
CID 115829463
(S)-cyclopentyl-(3,4,5-trimethoxyphenyl)methanamine;hydrochloride
CID 171219149
(R)-cyclopentyl-(3,4,5-trimethoxyphenyl)methanamine;hydrochloride
CID 171199622
(4-chloro-3-methoxyphenyl)-cyclopentylmethanol
CID 79699326
cycloheptyl-(3,5-dimethylphenyl)methanol
CID 65399155
(3-chloro-4-methoxyphenyl)-cycloheptylmethanol
CID 62590019
(S)-cyclobutyl-(3,4,5-trimethoxyphenyl)methanamine
CID 171219146
cycloheptyl-(2,4,5-trimethoxyphenyl)methanol
CID 82932669
5-[(2S)-1-cyclohexylpropan-2-yl]-1,2,3-trimethoxybenzene
CID 139373079

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(azidomethoxy)-4-methoxyphenyl]-cyclooctylmethanol?
The IUPAC name of [3,5-bis(azidomethoxy)-4-methoxyphenyl]-cyclooctylmethanol (CID 121320829) is [3,5-bis(azidomethoxy)-4-methoxyphenyl]-cyclooctylmethanol.
What is the SMILES notation for [3,5-bis(azidomethoxy)-4-methoxyphenyl]-cyclooctylmethanol?
The canonical SMILES for [3,5-bis(azidomethoxy)-4-methoxyphenyl]-cyclooctylmethanol is COc1c(OCN=[N+]=[N-])cc(C(O)C2CCCCCCC2)cc1OCN=[N+]=[N-].
What is the InChIKey of [3,5-bis(azidomethoxy)-4-methoxyphenyl]-cyclooctylmethanol?
The InChIKey is QWQIPJSMWAZRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O4/c1-26-18-15(27-11-21-23-19)9-14(10-16(18)28-12-22-24-20)17(25)13-7-5-3-2-4-6-8-13/h9-10,13,17,25H,2-8,11-12H2,1H3.
What are the key properties of [3,5-bis(azidomethoxy)-4-methoxyphenyl]-cyclooctylmethanol?
[3,5-bis(azidomethoxy)-4-methoxyphenyl]-cyclooctylmethanol has a molecular weight of 390.44 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(azidomethoxy)-4-methoxyphenyl]-cyclooctylmethanol is sourced from PubChem (CID 121320829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).