(6R)-3-[(E)-5-iodo-2,2,3-trimethylhept-4-enoxy]-6-methyl-8-azabicyclo[3.2.1]octane

C18H32INO — CID 163854401

IUPAC(6R)-3-[(E)-5-iodo-2,2,3-trimethylhept-4-enoxy]-6-methyl-8-azabicyclo[3.2.1]octane
SMILESCC/C(I)=C\C(C)C(C)(C)COC1CC2C[C@@H](C)C(C1)N2
InChIInChI=1S/C18H32INO/c1-6-14(19)8-13(3)18(4,5)11-21-16-9-15-7-12(2)17(10-16)20-15/h8,12-13,15-17,20H,6-7,9-11H2,1-5H3/b14-8+/t12-,13?,15?,16?,17?/m1/s1
InChIKeyOXBWHNSBQYBBCK-YSTQMKRCSA-N
MW405.36 g/mol
LogP4.92
Rot. Bonds6

About (6R)-3-[(E)-5-iodo-2,2,3-trimethylhept-4-enoxy]-6-methyl-8-azabicyclo[3.2.1]octane

(6R)-3-[(E)-5-iodo-2,2,3-trimethylhept-4-enoxy]-6-methyl-8-azabicyclo[3.2.1]octane (PubChem CID 163854401) has the molecular formula C18H32INO and a molecular weight of 405.36 g/mol. Its IUPAC name is (6R)-3-[(E)-5-iodo-2,2,3-trimethylhept-4-enoxy]-6-methyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(6R)-3-[(E)-5-iodo-2,2,3-trimethylhept-4-enoxy]-6-methyl-8-azabicyclo[3.2.1]octane
PubChem CID163854401
Molecular FormulaC18H32INO
Molecular Weight405.36 g/mol
Exact Mass405.15
IUPAC Name(6R)-3-[(E)-5-iodo-2,2,3-trimethylhept-4-enoxy]-6-methyl-8-azabicyclo[3.2.1]octane
SMILESCC/C(I)=C\C(C)C(C)(C)COC1CC2C[C@@H](C)C(C1)N2
InChIInChI=1S/C18H32INO/c1-6-14(19)8-13(3)18(4,5)11-21-16-9-15-7-12(2)17(10-16)20-15/h8,12-13,15-17,20H,6-7,9-11H2,1-5H3/b14-8+/t12-,13?,15?,16?,17?/m1/s1
InChIKeyOXBWHNSBQYBBCK-YSTQMKRCSA-N
XLogP4.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.36
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6R)-3-[(E)-5-iodo-2,2,3-trimethylhept-4-enoxy]-6-methyl-8-azabicyclo[3.2.1]octane with MolForge

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Related Compounds

4-(4-Tert-butylcyclohex-2-en-1-yl)-2,3,3a,4,5,6,7,7a-octahydrofuro[3,2-c]pyridine
CID 129173759

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[(E)-5-iodo-2,2,3-trimethylhept-4-enoxy]-6-methyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of (6R)-3-[(E)-5-iodo-2,2,3-trimethylhept-4-enoxy]-6-methyl-8-azabicyclo[3.2.1]octane (CID 163854401) is (6R)-3-[(E)-5-iodo-2,2,3-trimethylhept-4-enoxy]-6-methyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (6R)-3-[(E)-5-iodo-2,2,3-trimethylhept-4-enoxy]-6-methyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (6R)-3-[(E)-5-iodo-2,2,3-trimethylhept-4-enoxy]-6-methyl-8-azabicyclo[3.2.1]octane is CC/C(I)=C\C(C)C(C)(C)COC1CC2C[C@@H](C)C(C1)N2.
What is the InChIKey of (6R)-3-[(E)-5-iodo-2,2,3-trimethylhept-4-enoxy]-6-methyl-8-azabicyclo[3.2.1]octane?
The InChIKey is OXBWHNSBQYBBCK-YSTQMKRCSA-N. The full InChI is InChI=1S/C18H32INO/c1-6-14(19)8-13(3)18(4,5)11-21-16-9-15-7-12(2)17(10-16)20-15/h8,12-13,15-17,20H,6-7,9-11H2,1-5H3/b14-8+/t12-,13?,15?,16?,17?/m1/s1.
What are the key properties of (6R)-3-[(E)-5-iodo-2,2,3-trimethylhept-4-enoxy]-6-methyl-8-azabicyclo[3.2.1]octane?
(6R)-3-[(E)-5-iodo-2,2,3-trimethylhept-4-enoxy]-6-methyl-8-azabicyclo[3.2.1]octane has a molecular weight of 405.36 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[(E)-5-iodo-2,2,3-trimethylhept-4-enoxy]-6-methyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 163854401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).