[(4S,5R)-1-formyl-4,6,6-trimethyl-5-bicyclo[2.1.1]hexanyl]methylthallium

C11H17OTl — CID 58520954

IUPAC[(4S,5R)-1-formyl-4,6,6-trimethyl-5-bicyclo[2.1.1]hexanyl]methylthallium
SMILESCC1(C)C2(C=O)CC[C@@]1(C)[C@H]2C[Tl]
InChIInChI=1S/C11H17O.Tl/c1-8-10(4)5-6-11(8,7-12)9(10,2)3;/h7-8H,1,5-6H2,2-4H3;/t8-,10+,11?;/m1./s1
InChIKeyQLUZZFGSRKFPRQ-RWDUMBKJSA-N
MW369.64 g/mol
LogP2.21
Rot. Bonds2

About [(4S,5R)-1-formyl-4,6,6-trimethyl-5-bicyclo[2.1.1]hexanyl]methylthallium

[(4S,5R)-1-formyl-4,6,6-trimethyl-5-bicyclo[2.1.1]hexanyl]methylthallium (PubChem CID 58520954) has the molecular formula C11H17OTl and a molecular weight of 369.64 g/mol. Its IUPAC name is [(4S,5R)-1-formyl-4,6,6-trimethyl-5-bicyclo[2.1.1]hexanyl]methylthallium.

Molecular Properties

Compound Name[(4S,5R)-1-formyl-4,6,6-trimethyl-5-bicyclo[2.1.1]hexanyl]methylthallium
PubChem CID58520954
Molecular FormulaC11H17OTl
Molecular Weight369.64 g/mol
Exact Mass370.10
IUPAC Name[(4S,5R)-1-formyl-4,6,6-trimethyl-5-bicyclo[2.1.1]hexanyl]methylthallium
SMILESCC1(C)C2(C=O)CC[C@@]1(C)[C@H]2C[Tl]
InChIInChI=1S/C11H17O.Tl/c1-8-10(4)5-6-11(8,7-12)9(10,2)3;/h7-8H,1,5-6H2,2-4H3;/t8-,10+,11?;/m1./s1
InChIKeyQLUZZFGSRKFPRQ-RWDUMBKJSA-N
XLogP2.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.64
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [(4S,5R)-1-formyl-4,6,6-trimethyl-5-bicyclo[2.1.1]hexanyl]methylthallium with MolForge

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Related Compounds

ethyl (E)-3-[(6S)-6-(hydroxymethyl)-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl]prop-2-enoate
CID 140571192
6-bromo-4-formyl-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid
CID 102547723
3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbaldehyde
CID 175429669
(1S,4R,7R)-4,7-dibromo-2,2-dimethyl-3-oxobicyclo[2.2.1]heptane-1-carbaldehyde
CID 129377216
(1R,4S,7S)-4,7-dibromo-2,2-dimethyl-3-oxobicyclo[2.2.1]heptane-1-carbaldehyde
CID 98469687
3-ethyl-4,4-dimethylpyrrolidine-2,2-dicarbaldehyde
CID 57277173
butane;ethene;2-methylazetidine-2-carbaldehyde
CID 143339554
2-ethyl-3-methyl-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde
CID 14635962
1-tert-butylcyclopropane-1-carbaldehyde
CID 12542135
cis-(1R,2S)-1,2-dimethylcyclopropane-1-carbaldehyde
CID 12962870
2-(1-methylcyclopropyl)acetaldehyde
CID 13464501
3,7,7-trimethylbicyclo[4.1.0]heptane-1-carbaldehyde
CID 23344662

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-1-formyl-4,6,6-trimethyl-5-bicyclo[2.1.1]hexanyl]methylthallium?
The IUPAC name of [(4S,5R)-1-formyl-4,6,6-trimethyl-5-bicyclo[2.1.1]hexanyl]methylthallium (CID 58520954) is [(4S,5R)-1-formyl-4,6,6-trimethyl-5-bicyclo[2.1.1]hexanyl]methylthallium.
What is the SMILES notation for [(4S,5R)-1-formyl-4,6,6-trimethyl-5-bicyclo[2.1.1]hexanyl]methylthallium?
The canonical SMILES for [(4S,5R)-1-formyl-4,6,6-trimethyl-5-bicyclo[2.1.1]hexanyl]methylthallium is CC1(C)C2(C=O)CC[C@@]1(C)[C@H]2C[Tl].
What is the InChIKey of [(4S,5R)-1-formyl-4,6,6-trimethyl-5-bicyclo[2.1.1]hexanyl]methylthallium?
The InChIKey is QLUZZFGSRKFPRQ-RWDUMBKJSA-N. The full InChI is InChI=1S/C11H17O.Tl/c1-8-10(4)5-6-11(8,7-12)9(10,2)3;/h7-8H,1,5-6H2,2-4H3;/t8-,10+,11?;/m1./s1.
What are the key properties of [(4S,5R)-1-formyl-4,6,6-trimethyl-5-bicyclo[2.1.1]hexanyl]methylthallium?
[(4S,5R)-1-formyl-4,6,6-trimethyl-5-bicyclo[2.1.1]hexanyl]methylthallium has a molecular weight of 369.64 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-1-formyl-4,6,6-trimethyl-5-bicyclo[2.1.1]hexanyl]methylthallium is sourced from PubChem (CID 58520954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).