9-[(4-hydroxyanilino)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol

C15H21NO6 — CID 59343176

IUPAC9-[(4-hydroxyanilino)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol
SMILESOc1ccc(NCC2OC3OCCCOC2C(O)C3O)cc1
InChIInChI=1S/C15H21NO6/c17-10-4-2-9(3-5-10)16-8-11-14-12(18)13(19)15(22-11)21-7-1-6-20-14/h2-5,11-19H,1,6-8H2
InChIKeyONXDHHQZEFLSCX-UHFFFAOYSA-N
MW311.33 g/mol
LogP0.06
Rot. Bonds3

About 9-[(4-hydroxyanilino)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol

9-[(4-hydroxyanilino)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol (PubChem CID 59343176) has the molecular formula C15H21NO6 and a molecular weight of 311.33 g/mol. Its IUPAC name is 9-[(4-hydroxyanilino)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol.

Molecular Properties

Compound Name9-[(4-hydroxyanilino)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol
PubChem CID59343176
Molecular FormulaC15H21NO6
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Name9-[(4-hydroxyanilino)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol
SMILESOc1ccc(NCC2OC3OCCCOC2C(O)C3O)cc1
InChIInChI=1S/C15H21NO6/c17-10-4-2-9(3-5-10)16-8-11-14-12(18)13(19)15(22-11)21-7-1-6-20-14/h2-5,11-19H,1,6-8H2
InChIKeyONXDHHQZEFLSCX-UHFFFAOYSA-N
XLogP0.06
TPSA100.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

9-[[(4-bromophenyl)methylamino]methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol
CID 59343144
5-amino-N-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]pentanamide
CID 59343141
N-(1,3-dioxan-2-ylmethyl)aniline
CID 102849692
9-[[2-(aminomethyl)phenyl]methylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride
CID 123250128
9-(2-aminoethylsulfanylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride
CID 123773148
9-[(4-benzyltriazol-1-yl)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol
CID 59343187
4-[(2-methylcyclopropyl)methylamino]phenol
CID 130679284
4-(cyclooctylmethylamino)phenol
CID 53404225
2-[2-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methylsulfanyl]ethyl]guanidine;methane
CID 160771980
tert-butyl N-[(2S)-5-amino-1-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methylamino]-1-oxopentan-2-yl]carbamate
CID 58196356
2-[[(1S,3R,5S,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40S,41R,42R,43R,44R,45S,46R,47S,48S,49R,50R,51R,52R,53R,54R,55R,56R)-40-[(2-carboxyanilino)methyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-35-yl]methylamino]benzoic acid
CID 25082606
4-(2,3-dihydro-1H-inden-2-ylmethylamino)phenol
CID 22155587

Frequently Asked Questions

What is the IUPAC name of 9-[(4-hydroxyanilino)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol?
The IUPAC name of 9-[(4-hydroxyanilino)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol (CID 59343176) is 9-[(4-hydroxyanilino)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol.
What is the SMILES notation for 9-[(4-hydroxyanilino)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol?
The canonical SMILES for 9-[(4-hydroxyanilino)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol is Oc1ccc(NCC2OC3OCCCOC2C(O)C3O)cc1.
What is the InChIKey of 9-[(4-hydroxyanilino)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol?
The InChIKey is ONXDHHQZEFLSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO6/c17-10-4-2-9(3-5-10)16-8-11-14-12(18)13(19)15(22-11)21-7-1-6-20-14/h2-5,11-19H,1,6-8H2.
What are the key properties of 9-[(4-hydroxyanilino)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol?
9-[(4-hydroxyanilino)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol has a molecular weight of 311.33 g/mol, XLogP of 0.06, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-hydroxyanilino)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol is sourced from PubChem (CID 59343176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).