bis(9,11-dimethyl-7,10-dioxa-2-azatricyclo[6.4.0.02,6]dodecane);10,12-dimethyl-7,11-dioxa-2-azatricyclo[6.4.0.02,6]dodecane;10,12-dimethyl-7,11-dioxa-2-azatricyclo[6.4.0.02,6]dodecan-9-ol;12-iodo-9,11-dimethyl-7,10-dioxa-2-azatricyclo[6.4.0.02,6]dodecane

C55H94IN5O11 — CID 158717419

IUPACbis(9,11-dimethyl-7,10-dioxa-2-azatricyclo[6.4.0.02,6]dodecane);10,12-dimethyl-7,11-dioxa-2-azatricyclo[6.4.0.02,6]dodecane;10,12-dimethyl-7,11-dioxa-2-azatricyclo[6.4.0.02,6]dodecan-9-ol;12-iodo-9,11-dimethyl-7,10-dioxa-2-azatricyclo[6.4.0.02,6]dodecane
SMILESCC1CC2C(OC3CCCN32)C(C)O1.CC1CC2C(OC3CCCN32)C(C)O1.CC1CC2OC3CCCN3C2C(C)O1.CC1OC(C)C2C(OC3CCCN32)C1O.CC1OC(C)C2OC3CCCN3C2C1I
InChIInChI=1S/C11H18INO2.C11H19NO3.3C11H19NO2/c1-6-9(12)10-11(7(2)14-6)15-8-4-3-5-13(8)10;1-6-9-11(10(13)7(2)14-6)15-8-4-3-5-12(8)9;1-7-6-9-11(8(2)13-7)12-5-3-4-10(12)14-9;2*1-7-6-9-11(8(2)13-7)14-10-4-3-5-12(9)10/h6-11H,3-5H2,1-2H3;6-11,13H,3-5H2,1-2H3;3*7-11H,3-6H2,1-2H3
InChIKeyIJMKOCDIHPDDNQ-UHFFFAOYSA-N
MW1128.28 g/mol
LogP6.25
Rot. Bonds

About bis(9,11-dimethyl-7,10-dioxa-2-azatricyclo[6.4.0.02,6]dodecane);10,12-dimethyl-7,11-dioxa-2-azatricyclo[6.4.0.02,6]dodecane;10,12-dimethyl-7,11-dioxa-2-azatricyclo[6.4.0.02,6]dodecan-9-ol;12-iodo-9,11-dimethyl-7,10-dioxa-2-azatricyclo[6.4.0.02,6]dodecane

bis(9,11-dimethyl-7,10-dioxa-2-azatricyclo[6.4.0.02,6]dodecane);10,12-dimethyl-7,11-dioxa-2-azatricyclo[6.4.0.02,6]dodecane;10,12-dimethyl-7,11-dioxa-2-azatricyclo[6.4.0.02,6]dodecan-9-ol;12-iodo-9,11-dimethyl-7,10-dioxa-2-azatricyclo[6.4.0.02,6]dodecane (PubChem CID 158717419) has the molecular formula C55H94IN5O11 and a molecular weight of 1128.28 g/mol. Its IUPAC name is bis(9,11-dimethyl-7,10-dioxa-2-azatricyclo[6.4.0.02,6]dodecane);10,12-dimethyl-7,11-dioxa-2-azatricyclo[6.4.0.02,6]dodecane;10,12-dimethyl-7,11-dioxa-2-azatricyclo[6.4.0.02,6]dodecan-9-ol;12-iodo-9,11-dimethyl-7,10-dioxa-2-azatricyclo[6.4.0.02,6]dodecane.

Molecular Properties

Compound Namebis(9,11-dimethyl-7,10-dioxa-2-azatricyclo[6.4.0.02,6]dodecane);10,12-dimethyl-7,11-dioxa-2-azatricyclo[6.4.0.02,6]dodecane;10,12-dimethyl-7,11-dioxa-2-azatricyclo[6.4.0.02,6]dodecan-9-ol;12-iodo-9,11-dimethyl-7,10-dioxa-2-azatricyclo[6.4.0.02,6]dodecane
PubChem CID158717419
Molecular FormulaC55H94IN5O11
Molecular Weight1128.28 g/mol
Exact Mass1127.60
IUPAC Namebis(9,11-dimethyl-7,10-dioxa-2-azatricyclo[6.4.0.02,6]dodecane);10,12-dimethyl-7,11-dioxa-2-azatricyclo[6.4.0.02,6]dodecane;10,12-dimethyl-7,11-dioxa-2-azatricyclo[6.4.0.02,6]dodecan-9-ol;12-iodo-9,11-dimethyl-7,10-dioxa-2-azatricyclo[6.4.0.02,6]dodecane
SMILESCC1CC2C(OC3CCCN32)C(C)O1.CC1CC2C(OC3CCCN32)C(C)O1.CC1CC2OC3CCCN3C2C(C)O1.CC1OC(C)C2C(OC3CCCN32)C1O.CC1OC(C)C2OC3CCCN3C2C1I
InChIInChI=1S/C11H18INO2.C11H19NO3.3C11H19NO2/c1-6-9(12)10-11(7(2)14-6)15-8-4-3-5-13(8)10;1-6-9-11(10(13)7(2)14-6)15-8-4-3-5-12(8)9;1-7-6-9-11(8(2)13-7)12-5-3-4-10(12)14-9;2*1-7-6-9-11(8(2)13-7)14-10-4-3-5-12(9)10/h6-11H,3-5H2,1-2H3;6-11,13H,3-5H2,1-2H3;3*7-11H,3-6H2,1-2H3
InChIKeyIJMKOCDIHPDDNQ-UHFFFAOYSA-N
XLogP6.25
TPSA128.73 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001128.28
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze bis(9,11-dimethyl-7,10-dioxa-2-azatricyclo[6.4.0.02,6]dodecane);10,12-dimethyl-7,11-dioxa-2-azatricyclo[6.4.0.02,6]dodecane;10,12-dimethyl-7,11-dioxa-2-azatricyclo[6.4.0.02,6]dodecan-9-ol;12-iodo-9,11-dimethyl-7,10-dioxa-2-azatricyclo[6.4.0.02,6]dodecane with MolForge

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Related Compounds

12-iodo-9,11-dimethyl-7,10-dioxa-2-azatricyclo[6.4.0.02,6]dodecane
CID 20612036
10,12-dimethyl-7,11-dioxa-2-azatricyclo[6.4.0.02,6]dodecane
CID 20612041
(1S,2R,4R,5R,6R)-2,4-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol
CID 118517804
5-iodo-2,6-dimethyloxane-3,4-diol
CID 59426747
(2S,3R)-2,4,6-trimethyloxan-3-ol
CID 142458613
1,6,8-trimethyl-2,5a,6,8,9,9a-hexahydropyrano[4,3-f][1,3,5]dioxazepine
CID 59736604
3-bromo-1-(2,5-dimethyloxolan-3-yl)piperidin-2-one
CID 130992749
(4aS,8aR)-1-(1-methylpiperidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 100898605
2-(2-cyclopentylpyrrolidin-1-yl)-3,5-dimethylcyclohexan-1-ol
CID 64750705
(2R,3R,5S)-2,6-dimethyloxane-3,4,5-triol
CID 90181496
(4S,6R)-1,4,6-trimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one
CID 158379552
(7S,9S)-3,5,7,9-tetramethyl-4,5a,6,7,9,9a-hexahydropyrano[4,3-f][1,2,3,5]oxathiadiazepine 2,2-dioxide
CID 59736633

Frequently Asked Questions

What is the IUPAC name of bis(9,11-dimethyl-7,10-dioxa-2-azatricyclo[6.4.0.02,6]dodecane);10,12-dimethyl-7,11-dioxa-2-azatricyclo[6.4.0.02,6]dodecane;10,12-dimethyl-7,11-dioxa-2-azatricyclo[6.4.0.02,6]dodecan-9-ol;12-iodo-9,11-dimethyl-7,10-dioxa-2-azatricyclo[6.4.0.02,6]dodecane?
The IUPAC name of bis(9,11-dimethyl-7,10-dioxa-2-azatricyclo[6.4.0.02,6]dodecane);10,12-dimethyl-7,11-dioxa-2-azatricyclo[6.4.0.02,6]dodecane;10,12-dimethyl-7,11-dioxa-2-azatricyclo[6.4.0.02,6]dodecan-9-ol;12-iodo-9,11-dimethyl-7,10-dioxa-2-azatricyclo[6.4.0.02,6]dodecane (CID 158717419) is bis(9,11-dimethyl-7,10-dioxa-2-azatricyclo[6.4.0.02,6]dodecane);10,12-dimethyl-7,11-dioxa-2-azatricyclo[6.4.0.02,6]dodecane;10,12-dimethyl-7,11-dioxa-2-azatricyclo[6.4.0.02,6]dodecan-9-ol;12-iodo-9,11-dimethyl-7,10-dioxa-2-azatricyclo[6.4.0.02,6]dodecane.
What is the SMILES notation for bis(9,11-dimethyl-7,10-dioxa-2-azatricyclo[6.4.0.02,6]dodecane);10,12-dimethyl-7,11-dioxa-2-azatricyclo[6.4.0.02,6]dodecane;10,12-dimethyl-7,11-dioxa-2-azatricyclo[6.4.0.02,6]dodecan-9-ol;12-iodo-9,11-dimethyl-7,10-dioxa-2-azatricyclo[6.4.0.02,6]dodecane?
The canonical SMILES for bis(9,11-dimethyl-7,10-dioxa-2-azatricyclo[6.4.0.02,6]dodecane);10,12-dimethyl-7,11-dioxa-2-azatricyclo[6.4.0.02,6]dodecane;10,12-dimethyl-7,11-dioxa-2-azatricyclo[6.4.0.02,6]dodecan-9-ol;12-iodo-9,11-dimethyl-7,10-dioxa-2-azatricyclo[6.4.0.02,6]dodecane is CC1CC2C(OC3CCCN32)C(C)O1.CC1CC2C(OC3CCCN32)C(C)O1.CC1CC2OC3CCCN3C2C(C)O1.CC1OC(C)C2C(OC3CCCN32)C1O.CC1OC(C)C2OC3CCCN3C2C1I.
What is the InChIKey of bis(9,11-dimethyl-7,10-dioxa-2-azatricyclo[6.4.0.02,6]dodecane);10,12-dimethyl-7,11-dioxa-2-azatricyclo[6.4.0.02,6]dodecane;10,12-dimethyl-7,11-dioxa-2-azatricyclo[6.4.0.02,6]dodecan-9-ol;12-iodo-9,11-dimethyl-7,10-dioxa-2-azatricyclo[6.4.0.02,6]dodecane?
The InChIKey is IJMKOCDIHPDDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18INO2.C11H19NO3.3C11H19NO2/c1-6-9(12)10-11(7(2)14-6)15-8-4-3-5-13(8)10;1-6-9-11(10(13)7(2)14-6)15-8-4-3-5-12(8)9;1-7-6-9-11(8(2)13-7)12-5-3-4-10(12)14-9;2*1-7-6-9-11(8(2)13-7)14-10-4-3-5-12(9)10/h6-11H,3-5H2,1-2H3;6-11,13H,3-5H2,1-2H3;3*7-11H,3-6H2,1-2H3.
What are the key properties of bis(9,11-dimethyl-7,10-dioxa-2-azatricyclo[6.4.0.02,6]dodecane);10,12-dimethyl-7,11-dioxa-2-azatricyclo[6.4.0.02,6]dodecane;10,12-dimethyl-7,11-dioxa-2-azatricyclo[6.4.0.02,6]dodecan-9-ol;12-iodo-9,11-dimethyl-7,10-dioxa-2-azatricyclo[6.4.0.02,6]dodecane?
bis(9,11-dimethyl-7,10-dioxa-2-azatricyclo[6.4.0.02,6]dodecane);10,12-dimethyl-7,11-dioxa-2-azatricyclo[6.4.0.02,6]dodecane;10,12-dimethyl-7,11-dioxa-2-azatricyclo[6.4.0.02,6]dodecan-9-ol;12-iodo-9,11-dimethyl-7,10-dioxa-2-azatricyclo[6.4.0.02,6]dodecane has a molecular weight of 1128.28 g/mol, XLogP of 6.25, 0 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(9,11-dimethyl-7,10-dioxa-2-azatricyclo[6.4.0.02,6]dodecane);10,12-dimethyl-7,11-dioxa-2-azatricyclo[6.4.0.02,6]dodecane;10,12-dimethyl-7,11-dioxa-2-azatricyclo[6.4.0.02,6]dodecan-9-ol;12-iodo-9,11-dimethyl-7,10-dioxa-2-azatricyclo[6.4.0.02,6]dodecane is sourced from PubChem (CID 158717419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).