lithium (4aS,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-olate

C11H17LiO — CID 134889548

IUPAClithium (4aS,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-olate
SMILESCC1=C([O-])CC[C@@H]2CCCC[C@@H]12.[Li+]
InChIInChI=1S/C11H18O.Li/c1-8-10-5-3-2-4-9(10)6-7-11(8)12;/h9-10,12H,2-7H2,1H3;/q;+1/p-1/t9-,10-;/m0./s1
InChIKeyDHYSNUMFYKKGTQ-IYPAPVHQSA-M
MW172.20 g/mol
LogP-0.78
Rot. Bonds

About lithium (4aS,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-olate

lithium (4aS,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-olate (PubChem CID 134889548) has the molecular formula C11H17LiO and a molecular weight of 172.20 g/mol. Its IUPAC name is lithium (4aS,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-olate.

Molecular Properties

Compound Namelithium (4aS,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-olate
PubChem CID134889548
Molecular FormulaC11H17LiO
Molecular Weight172.20 g/mol
Exact Mass172.14
IUPAC Namelithium (4aS,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-olate
SMILESCC1=C([O-])CC[C@@H]2CCCC[C@@H]12.[Li+]
InChIInChI=1S/C11H18O.Li/c1-8-10-5-3-2-4-9(10)6-7-11(8)12;/h9-10,12H,2-7H2,1H3;/q;+1/p-1/t9-,10-;/m0./s1
InChIKeyDHYSNUMFYKKGTQ-IYPAPVHQSA-M
XLogP-0.78
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 5-0.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of lithium (4aS,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-olate?
The IUPAC name of lithium (4aS,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-olate (CID 134889548) is lithium (4aS,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-olate.
What is the SMILES notation for lithium (4aS,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-olate?
The canonical SMILES for lithium (4aS,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-olate is CC1=C([O-])CC[C@@H]2CCCC[C@@H]12.[Li+].
What is the InChIKey of lithium (4aS,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-olate?
The InChIKey is DHYSNUMFYKKGTQ-IYPAPVHQSA-M. The full InChI is InChI=1S/C11H18O.Li/c1-8-10-5-3-2-4-9(10)6-7-11(8)12;/h9-10,12H,2-7H2,1H3;/q;+1/p-1/t9-,10-;/m0./s1.
What are the key properties of lithium (4aS,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-olate?
lithium (4aS,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-olate has a molecular weight of 172.20 g/mol, XLogP of -0.78, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (4aS,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-olate is sourced from PubChem (CID 134889548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).