9-(2-aminoethylsulfanylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride

C11H22ClNO5S — CID 123773148

IUPAC9-(2-aminoethylsulfanylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride
SMILESCl.NCCSCC1OC2OCCCOC1C(O)C2O
InChIInChI=1S/C11H21NO5S.ClH/c12-2-5-18-6-7-10-8(13)9(14)11(17-7)16-4-1-3-15-10;/h7-11,13-14H,1-6,12H2;1H
InChIKeyZQCVUILKBJXRFP-UHFFFAOYSA-N
MW315.82 g/mol
LogP-0.65
Rot. Bonds4

About 9-(2-aminoethylsulfanylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride

9-(2-aminoethylsulfanylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride (PubChem CID 123773148) has the molecular formula C11H22ClNO5S and a molecular weight of 315.82 g/mol. Its IUPAC name is 9-(2-aminoethylsulfanylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride.

Molecular Properties

Compound Name9-(2-aminoethylsulfanylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride
PubChem CID123773148
Molecular FormulaC11H22ClNO5S
Molecular Weight315.82 g/mol
Exact Mass315.09
IUPAC Name9-(2-aminoethylsulfanylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride
SMILESCl.NCCSCC1OC2OCCCOC1C(O)C2O
InChIInChI=1S/C11H21NO5S.ClH/c12-2-5-18-6-7-10-8(13)9(14)11(17-7)16-4-1-3-15-10;/h7-11,13-14H,1-6,12H2;1H
InChIKeyZQCVUILKBJXRFP-UHFFFAOYSA-N
XLogP-0.65
TPSA94.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 9-(2-aminoethylsulfanylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride with MolForge

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Related Compounds

9-(4-aminobutylsulfanylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride
CID 123638814
2-[2-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methylsulfanyl]ethyl]guanidine;methane
CID 160771980
9-[3-(chloroamino)propylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol
CID 59343183
(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31S,33R,35S,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(2-aminoethylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
CID 11579103
9-[[2-(aminomethyl)phenyl]methylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride
CID 123250128
(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31S,33R,35S,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(4-aminobutylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
CID 11651134
(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(9-aminononylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
CID 42599836
5-amino-N-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]pentanamide
CID 59343141
9-(azidomethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol
CID 59343151
(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,38S,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-5,10,15,20,25,30,35,40-octakis(2-hydroxyethylsulfanylmethyl)-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]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol
CID 10285743
N-methyl-4-[[(3R,13S,16S,17S,18R,19S)-16,17,18,19-tetrahydroxy-5-(hydroxymethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecan-15-yl]methylsulfanyl]butanethioamide
CID 89127859
9-[(4-hydroxyanilino)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol
CID 59343176

Frequently Asked Questions

What is the IUPAC name of 9-(2-aminoethylsulfanylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride?
The IUPAC name of 9-(2-aminoethylsulfanylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride (CID 123773148) is 9-(2-aminoethylsulfanylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride.
What is the SMILES notation for 9-(2-aminoethylsulfanylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride?
The canonical SMILES for 9-(2-aminoethylsulfanylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride is Cl.NCCSCC1OC2OCCCOC1C(O)C2O.
What is the InChIKey of 9-(2-aminoethylsulfanylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride?
The InChIKey is ZQCVUILKBJXRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO5S.ClH/c12-2-5-18-6-7-10-8(13)9(14)11(17-7)16-4-1-3-15-10;/h7-11,13-14H,1-6,12H2;1H.
What are the key properties of 9-(2-aminoethylsulfanylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride?
9-(2-aminoethylsulfanylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride has a molecular weight of 315.82 g/mol, XLogP of -0.65, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-aminoethylsulfanylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride is sourced from PubChem (CID 123773148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).